---
_id: '15725'
abstract:
- lang: eng
text: Adaptive kinetic Monte Carlo simulation (aKMC) is employed to study the dynamics
and the diffusion of point defects in the CuInSe2 lattice. The aKMC results show
that lighter alkali atoms can diffuse into the CuInSe2 grains, whereas the diffusion
of heavier alkali atoms is limited to the Cu-poor region of the absorber. The
key difference between the diffusion of lighter and heavier alkali elements is
the energy barrier of the ion exchange between alkali interstitial atoms and Cu.
For lighter alkali atoms like Na, the interstitial diffusion and the ion-exchange
mechanism have comparable energy barriers. Therefore, Na interstitial atoms can
diffuse into the grains and replace Cu atoms in the CuInSe2 lattice. In contrast
to Na, the ion-exchange mechanism occurs spontaneously for heavier alkali atoms
like Rb and the further diffusion of these atoms depends on the availability of
Cu vacancies. The outdiffusion of alkali substitutional atoms from the grains
results in the formation of Cu vacancies which in turn increases the hole concentration
in the absorber. In this respect, Na is more efficient than Rb due to the higher
concentration of Na substitutional defects in the CuInSe2 grains.
article_number: '1900036'
author:
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Graeme
full_name: Henkelman, Graeme
last_name: Henkelman
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
citation:
ama: Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms
Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte
Carlo Simulations. Advanced Theory and Simulations. Published online 2019.
doi:10.1002/adts.201900036
apa: Kormath Madam Raghupathy, R., Kühne, T., Henkelman, G., & Mirhosseini,
H. (2019). Alkali Atoms Diffusion Mechanism in CuInSe 2
Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations,
Article 1900036. https://doi.org/10.1002/adts.201900036
bibtex: '@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali
Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic
Monte Carlo Simulations}, DOI={10.1002/adts.201900036},
number={1900036}, journal={Advanced Theory and Simulations}, author={Kormath Madam
Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein},
year={2019} }'
chicago: Kormath Madam Raghupathy, Ramya, Thomas Kühne, Graeme Henkelman, and Hossein
Mirhosseini. “Alkali Atoms Diffusion Mechanism in CuInSe 2
Explained by Kinetic Monte Carlo Simulations.” Advanced Theory and Simulations,
2019. https://doi.org/10.1002/adts.201900036.
ieee: 'R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, and H. Mirhosseini,
“Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained
by Kinetic Monte Carlo Simulations,” Advanced Theory and Simulations, Art.
no. 1900036, 2019, doi: 10.1002/adts.201900036.'
mla: Kormath Madam Raghupathy, Ramya, et al. “Alkali Atoms Diffusion Mechanism in
CuInSe 2 Explained by Kinetic Monte Carlo Simulations.”
Advanced Theory and Simulations, 1900036, 2019, doi:10.1002/adts.201900036.
short: R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, H. Mirhosseini, Advanced
Theory and Simulations (2019).
date_created: 2020-01-30T13:06:56Z
date_updated: 2022-07-21T09:40:36Z
doi: 10.1002/adts.201900036
language:
- iso: eng
publication: Advanced Theory and Simulations
publication_identifier:
issn:
- 2513-0390
- 2513-0390
publication_status: published
status: public
title: Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained
by Kinetic Monte Carlo Simulations
type: journal_article
user_id: '71051'
year: '2019'
...
---
_id: '34303'
article_number: '10002'
author:
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Naveen Kaliannan
full_name: Kaliannan, Naveen Kaliannan
last_name: Kaliannan
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the
hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific
Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5
apa: Elgabarty, H., Kaliannan, N. K., & Kühne, T. (2019). Enhancement of the
local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric
field pulse. Scientific Reports, 9(1), Article 10002. https://doi.org/10.1038/s41598-019-46449-5
bibtex: '@article{Elgabarty_Kaliannan_Kühne_2019, title={Enhancement of the local
asymmetry in the hydrogen bond network of liquid water by an ultrafast electric
field pulse}, volume={9}, DOI={10.1038/s41598-019-46449-5},
number={110002}, journal={Scientific Reports}, publisher={Springer Science and
Business Media LLC}, author={Elgabarty, Hossam and Kaliannan, Naveen Kaliannan
and Kühne, Thomas}, year={2019} }'
chicago: Elgabarty, Hossam, Naveen Kaliannan Kaliannan, and Thomas Kühne. “Enhancement
of the Local Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast
Electric Field Pulse.” Scientific Reports 9, no. 1 (2019). https://doi.org/10.1038/s41598-019-46449-5.
ieee: 'H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry
in the hydrogen bond network of liquid water by an ultrafast electric field pulse,”
Scientific Reports, vol. 9, no. 1, Art. no. 10002, 2019, doi: 10.1038/s41598-019-46449-5.'
mla: Elgabarty, Hossam, et al. “Enhancement of the Local Asymmetry in the Hydrogen
Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.” Scientific
Reports, vol. 9, no. 1, 10002, Springer Science and Business Media LLC, 2019,
doi:10.1038/s41598-019-46449-5.
short: H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019).
date_created: 2022-12-09T12:10:38Z
date_updated: 2022-12-09T12:20:44Z
doi: 10.1038/s41598-019-46449-5
intvolume: ' 9'
issue: '1'
keyword:
- Multidisciplinary
language:
- iso: eng
publication: Scientific Reports
publication_identifier:
issn:
- 2045-2322
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Enhancement of the local asymmetry in the hydrogen bond network of liquid water
by an ultrafast electric field pulse
type: journal_article
user_id: '60250'
volume: 9
year: '2019'
...
---
_id: '21'
abstract:
- lang: eng
text: "We address the general mathematical problem of computing the inverse p-th\r\nroot
of a given matrix in an efficient way. A new method to construct iteration\r\nfunctions
that allow calculating arbitrary p-th roots and their inverses of\r\nsymmetric
positive definite matrices is presented. We show that the order of\r\nconvergence
is at least quadratic and that adaptively adjusting a parameter q\r\nalways leads
to an even faster convergence. In this way, a better performance\r\nthan with
previously known iteration schemes is achieved. The efficiency of the\r\niterative
functions is demonstrated for various matrices with different\r\ndensities, condition
numbers and spectral radii."
author:
- first_name: Dorothee
full_name: Richters, Dorothee
last_name: Richters
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Andrea
full_name: Walther, Andrea
last_name: Walther
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate
the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications
in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053
apa: Richters, D., Lass, M., Walther, A., Plessl, C., & Kühne, T. (2019). A
General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive
Definite Matrices. Communications in Computational Physics, 25(2),
564–585. https://doi.org/10.4208/cicp.OA-2018-0053
bibtex: '@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm
to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices},
volume={25}, DOI={10.4208/cicp.OA-2018-0053},
number={2}, journal={Communications in Computational Physics}, publisher={Global
Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea
and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }'
chicago: 'Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and
Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root
of Symmetric Positive Definite Matrices.” Communications in Computational Physics
25, no. 2 (2019): 564–85. https://doi.org/10.4208/cicp.OA-2018-0053.'
ieee: 'D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm
to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,”
Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019,
doi: 10.4208/cicp.OA-2018-0053.'
mla: Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal
P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational
Physics, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:10.4208/cicp.OA-2018-0053.
short: D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in
Computational Physics 25 (2019) 564–585.
date_created: 2017-07-25T14:48:26Z
date_updated: 2023-09-26T11:45:02Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
- _id: '104'
doi: 10.4208/cicp.OA-2018-0053
external_id:
arxiv:
- '1703.02456'
intvolume: ' 25'
issue: '2'
language:
- iso: eng
page: 564-585
project:
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Communications in Computational Physics
publisher: Global Science Press
quality_controlled: '1'
status: public
title: A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric
Positive Definite Matrices
type: journal_article
user_id: '15278'
volume: 25
year: '2019'
...
---
_id: '20'
abstract:
- lang: eng
text: "Approximate computing has shown to provide new ways to improve performance\r\nand
power consumption of error-resilient applications. While many of these\r\napplications
can be found in image processing, data classification or machine\r\nlearning,
we demonstrate its suitability to a problem from scientific\r\ncomputing. Utilizing
the self-correcting behavior of iterative algorithms, we\r\nshow that approximate
computing can be applied to the calculation of inverse\r\nmatrix p-th roots which
are required in many applications in scientific\r\ncomputing. Results show great
opportunities to reduce the computational effort\r\nand bandwidth required for
the execution of the discussed algorithm, especially\r\nwhen targeting special
accelerator hardware."
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation
of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36.
doi:10.1109/LES.2017.2760923
apa: Lass, M., Kühne, T., & Plessl, C. (2018). Using Approximate Computing for
the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters,
10(2), 33–36. https://doi.org/10.1109/LES.2017.2760923
bibtex: '@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for
the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={10.1109/LES.2017.2760923},
number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass,
Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }'
chicago: 'Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate
Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems
Letters 10, no. 2 (2018): 33–36. https://doi.org/10.1109/LES.2017.2760923.'
ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation
of Inverse Matrix p-th Roots,” Embedded Systems Letters, vol. 10, no. 2,
pp. 33–36, 2018.
mla: Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse
Matrix P-Th Roots.” Embedded Systems Letters, vol. 10, no. 2, IEEE, 2018,
pp. 33–36, doi:10.1109/LES.2017.2760923.
short: M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.
date_created: 2017-07-25T14:41:08Z
date_updated: 2022-01-06T06:54:18Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1109/LES.2017.2760923
external_id:
arxiv:
- '1703.02283'
intvolume: ' 10'
issue: '2'
language:
- iso: eng
page: ' 33-36'
project:
- _id: '32'
grant_number: PL 595/2-1
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Embedded Systems Letters
publication_identifier:
eissn:
- 1943-0671
issn:
- 1943-0663
publication_status: published
publisher: IEEE
status: public
title: Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
type: journal_article
user_id: '16153'
volume: 10
year: '2018'
...
---
_id: '13209'
abstract:
- lang: eng
text: We performed ab initio calculations to study oxygen and hydrogen point defects
in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects
(when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing
a Cu atom) are the most stable defects. Whereas these H substitutional defects
remain neutral, H interstitial defects act as donor defects and are detrimental
to the cell performance. The incorporation of H2 into the CISe lattice, on the
other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either
substitute Se atoms in the CISe lattice or form interstitial defects, though the
formation of substitutional defects is more favorable. All oxygen point defects
have high formation energies, which results in a low concentration of these defects
in CISe. However, the presence of oxygen in the system leads to the formation
of secondary phases such as In2O3 and InCuO2. In addition to the point defects,
we studied the adsorption of H2O molecules on a defect-free surface and a surface
with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our
results indicate that the dissociative water adsorption on the CISe surface is
energetically unfavorable. Furthermore, in order to obtain a water-free surface,
the surface with defects has to be calcined at a higher temperature compared to
the defect-free surface.
author:
- first_name: Sudhir
full_name: Sahoo, Sudhir
last_name: Sahoo
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
citation:
ama: Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation
of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.
J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709
apa: Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., & Mirhosseini, H. (2018).
Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen,
Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209. https://doi.org/10.1021/acs.jpcc.8b06709
bibtex: '@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical
Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen,
and Water}, volume={122}, DOI={10.1021/acs.jpcc.8b06709},
number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam
Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209}
}'
chicago: 'Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein
Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material
with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C 122, no. 37 (2018):
21202–9. https://doi.org/10.1021/acs.jpcc.8b06709.'
ieee: 'S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical
Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen,
and Water,” J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018,
doi: 10.1021/acs.jpcc.8b06709.'
mla: Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2
Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C,
vol. 122, no. 37, 2018, pp. 21202–09, doi:10.1021/acs.jpcc.8b06709.
short: S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys.
Chem. C 122 (2018) 21202–21209.
date_created: 2019-09-13T12:53:01Z
date_updated: 2022-07-21T09:43:25Z
department:
- _id: '304'
doi: 10.1021/acs.jpcc.8b06709
intvolume: ' 122'
issue: '37'
language:
- iso: eng
page: 21202-21209
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: J. Phys. Chem. C
publication_status: published
status: public
title: Theoretical Investigation of Interaction of CuInSe2 Absorber Material with
Oxygen, Hydrogen, and Water
type: journal_article
user_id: '71051'
volume: 122
year: '2018'
...
---
_id: '13210'
abstract:
- lang: eng
text: In this work, we investigated ternary chalcogenide semiconductors to identify
promising p-type transparent conducting materials (TCMs). High-throughput calculations
were employed to find the compounds that satisfies our screening criteria. Our
screening strategy was based on the size of band gaps, the values of hole effective
masses, and p-type dopability. Our search led to the identification of seven promising
compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2)
as potential TCM candidates. In addition, branch point energy and optical absorption
spectra calculations support our findings. Our results open a new direction for
the design and development of p-type TCMs.
author:
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
citation:
ama: Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database
screening of ternary chalcogenides for p-type transparent conductors. Chemistry
of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719
apa: Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., & Mirhosseini,
H. (2018). Database screening of ternary chalcogenides for p-type transparent
conductors. Chemistry of Materials, 30(19), 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719
bibtex: '@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018,
title={Database screening of ternary chalcogenides for p-type transparent conductors},
volume={30}, DOI={10.1021/acs.chemmater.8b02719},
number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society},
author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas
and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800}
}'
chicago: 'Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia
Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides
for P-Type Transparent Conductors.” Chemistry of Materials 30, no. 19 (2018):
6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719.'
ieee: 'R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini,
“Database screening of ternary chalcogenides for p-type transparent conductors,”
Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi: 10.1021/acs.chemmater.8b02719.'
mla: Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides
for P-Type Transparent Conductors.” Chemistry of Materials, vol. 30, no.
19, American Chemical Society, 2018, pp. 6794–800, doi:10.1021/acs.chemmater.8b02719.
short: R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini,
Chemistry of Materials 30 (2018) 6794–6800.
date_created: 2019-09-13T12:53:02Z
date_updated: 2022-07-21T09:42:32Z
department:
- _id: '304'
doi: 10.1021/acs.chemmater.8b02719
intvolume: ' 30'
issue: '19'
language:
- iso: eng
page: 6794-6800
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Chemistry of Materials
publication_status: published
publisher: American Chemical Society
status: public
title: Database screening of ternary chalcogenides for p-type transparent conductors
type: journal_article
user_id: '71051'
volume: 30
year: '2018'
...
---
_id: '13208'
abstract:
- lang: eng
text: In this work, high-throughput ab initio calculations are employed to identify
the most promising chalcogenide-based semiconductors for p-type transparent conducting
materials (TCMs). A large computational data set is investigated by data mining.
Binary semiconductors with large band gaps (Eg) and anions that are less electronegative
than oxygen are considered. The roles of intrinsic defects and extrinsic dopants
are investigated to probe the p-type performance of these semiconductors. Nine
novel p-type non-oxide TCMs that have a low hole effective mass, good optical
transparency, and hole dopability are proposed (ZnS, ZnSe, ZnTe, MgS, MgTe, GaSe,
GaTe, Al2Se3, and BeTe). This study also focuses on a material engineering approach
to modulate the electronic properties as a function of the layer thickness and
external stress.
article_type: original
author:
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
citation:
ama: Kormath Madam Raghupathy R, Kühne T, Felser C, Mirhosseini H. Rational design
of transparent p-type conducting non-oxide materials from high-throughput calculations.
Journal of Materials Chemistry C. 2018;6(3):541-549. doi:https://doi.org/10.1039/C7TC05311H
apa: Kormath Madam Raghupathy, R., Kühne, T., Felser, C., & Mirhosseini, H.
(2018). Rational design of transparent p-type conducting non-oxide materials from
high-throughput calculations. Journal of Materials Chemistry C, 6(3),
541–549. https://doi.org/10.1039/C7TC05311H
bibtex: '@article{Kormath Madam Raghupathy_Kühne_Felser_Mirhosseini_2018, title={Rational
design of transparent p-type conducting non-oxide materials from high-throughput
calculations}, volume={6}, DOI={https://doi.org/10.1039/C7TC05311H
}, number={3}, journal={Journal of Materials Chemistry C}, publisher={Royal
Society of Chemistry}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas
and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={541–549} }'
chicago: 'Kormath Madam Raghupathy, Ramya, Thomas Kühne, Claudia Felser, and Hossein
Mirhosseini. “Rational Design of Transparent P-Type Conducting Non-Oxide Materials
from High-Throughput Calculations.” Journal of Materials Chemistry C 6,
no. 3 (2018): 541–49. https://doi.org/10.1039/C7TC05311H
.'
ieee: 'R. Kormath Madam Raghupathy, T. Kühne, C. Felser, and H. Mirhosseini, “Rational
design of transparent p-type conducting non-oxide materials from high-throughput
calculations,” Journal of Materials Chemistry C, vol. 6, no. 3, pp. 541–549,
2018, doi: https://doi.org/10.1039/C7TC05311H
.'
mla: Kormath Madam Raghupathy, Ramya, et al. “Rational Design of Transparent P-Type
Conducting Non-Oxide Materials from High-Throughput Calculations.” Journal
of Materials Chemistry C, vol. 6, no. 3, Royal Society of Chemistry, 2018,
pp. 541–49, doi:https://doi.org/10.1039/C7TC05311H
.
short: R. Kormath Madam Raghupathy, T. Kühne, C. Felser, H. Mirhosseini, Journal
of Materials Chemistry C 6 (2018) 541–549.
date_created: 2019-09-13T12:52:59Z
date_updated: 2022-07-21T09:44:33Z
doi: 'https://doi.org/10.1039/C7TC05311H '
extern: '1'
intvolume: ' 6'
issue: '3'
language:
- iso: eng
page: 541-549
publication: Journal of Materials Chemistry C
publisher: Royal Society of Chemistry
status: public
title: Rational design of transparent p-type conducting non-oxide materials from high-throughput
calculations
type: journal_article
user_id: '71051'
volume: 6
year: '2018'
...
---
_id: '15727'
article_number: '1800564'
author:
- first_name: Tim
full_name: Kodalle, Tim
last_name: Kodalle
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Tobias
full_name: Bertram, Tobias
last_name: Bertram
- first_name: Natalia
full_name: Maticiuc, Natalia
last_name: Maticiuc
- first_name: Hasan A.
full_name: Yetkin, Hasan A.
last_name: Yetkin
- first_name: René
full_name: Gunder, René
last_name: Gunder
- first_name: Rutger
full_name: Schlatmann, Rutger
last_name: Schlatmann
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian A.
full_name: Kaufmann, Christian A.
last_name: Kaufmann
- first_name: S. Hossein
full_name: Mirhosseini, S. Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
citation:
ama: Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co‐Evaporated
RbInSe 2 Thin Films. physica status solidi (RRL) – Rapid
Research Letters. Published online 2018. doi:10.1002/pssr.201800564
apa: Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin,
H. A., Gunder, R., Schlatmann, R., Kühne, T., Kaufmann, C. A., & Mirhosseini,
S. H. (2018). Properties of Co‐Evaporated RbInSe 2 Thin
Films. Physica Status Solidi (RRL) – Rapid Research Letters, Article 1800564.
https://doi.org/10.1002/pssr.201800564
bibtex: '@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2018,
title={Properties of Co‐Evaporated RbInSe 2 Thin Films},
DOI={10.1002/pssr.201800564},
number={1800564}, journal={physica status solidi (RRL) – Rapid Research Letters},
author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and
Maticiuc, Natalia and Yetkin, Hasan A. and Gunder, René and Schlatmann, Rutger
and Kühne, Thomas and Kaufmann, Christian A. and Mirhosseini, S. Hossein}, year={2018}
}'
chicago: Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc,
Hasan A. Yetkin, René Gunder, Rutger Schlatmann, Thomas Kühne, Christian A. Kaufmann,
and S. Hossein Mirhosseini. “Properties of Co‐Evaporated RbInSe 2
Thin Films.” Physica Status Solidi (RRL) – Rapid Research Letters,
2018. https://doi.org/10.1002/pssr.201800564.
ieee: 'T. Kodalle et al., “Properties of Co‐Evaporated RbInSe
2 Thin Films,” physica status solidi (RRL) – Rapid Research Letters,
Art. no. 1800564, 2018, doi: 10.1002/pssr.201800564.'
mla: Kodalle, Tim, et al. “Properties of Co‐Evaporated RbInSe 2
Thin Films.” Physica Status Solidi (RRL) – Rapid Research Letters,
1800564, 2018, doi:10.1002/pssr.201800564.
short: T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin,
R. Gunder, R. Schlatmann, T. Kühne, C.A. Kaufmann, S.H. Mirhosseini, Physica Status
Solidi (RRL) – Rapid Research Letters (2018).
date_created: 2020-01-30T13:07:35Z
date_updated: 2022-10-09T15:23:09Z
doi: 10.1002/pssr.201800564
language:
- iso: eng
publication: physica status solidi (RRL) – Rapid Research Letters
publication_identifier:
issn:
- 1862-6254
- 1862-6270
publication_status: published
status: public
title: Properties of Co‐Evaporated RbInSe 2 Thin Films
type: journal_article
user_id: '71051'
year: '2018'
...
---
_id: '1590'
abstract:
- lang: eng
text: "We present the submatrix method, a highly parallelizable method for the approximate
calculation of inverse p-th roots of large sparse symmetric matrices which are
required in different scientific applications. Following the idea of Approximate
Computing, we allow imprecision in the final result in order to utilize the sparsity
of the input matrix and to allow massively parallel execution. For an n x n matrix,
the proposed algorithm allows to distribute the calculations over n nodes with
only little communication overhead. The result matrix exhibits the same sparsity
pattern as the input matrix, allowing for efficient reuse of allocated data structures.\r\n\r\nWe
evaluate the algorithm with respect to the error that it introduces into calculated
results, as well as its performance and scalability. We demonstrate that the error
is relatively limited for well-conditioned matrices and that results are still
valuable for error-resilient applications like preconditioning even for ill-conditioned
matrices. We discuss the execution time and scaling of the algorithm on a theoretical
level and present a distributed implementation of the algorithm using MPI and
OpenMP. We demonstrate the scalability of this implementation by running it on
a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup
of 665x compared to single-threaded execution."
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Stephan
full_name: Mohr, Stephan
last_name: Mohr
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm
for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices.
In: Proc. Platform for Advanced Scientific Computing (PASC) Conference.
ACM; 2018. doi:10.1145/3218176.3218231'
apa: Lass, M., Mohr, S., Wiebeler, H., Kühne, T., & Plessl, C. (2018). A Massively
Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large
Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference.
Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland.
https://doi.org/10.1145/3218176.3218231
bibtex: '@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY,
USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of
Inverse p-th Roots of Large Sparse Matrices}, DOI={10.1145/3218176.3218231},
booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference},
publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik
and Kühne, Thomas and Plessl, Christian}, year={2018} }'
chicago: 'Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian
Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse
P-Th Roots of Large Sparse Matrices.” In Proc. Platform for Advanced Scientific
Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231.'
ieee: 'M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel
Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse
Matrices,” presented at the Platform for Advanced Scientific Computing Conference
(PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231.'
mla: Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation
of Inverse P-Th Roots of Large Sparse Matrices.” Proc. Platform for Advanced
Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231.
short: 'M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for
Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.'
conference:
end_date: 2018-07-04
location: Basel, Switzerland
name: Platform for Advanced Scientific Computing Conference (PASC)
start_date: 2018-07-02
date_created: 2018-03-22T10:53:01Z
date_updated: 2023-09-26T11:48:12Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1145/3218176.3218231
external_id:
arxiv:
- '1710.10899'
keyword:
- approximate computing
- linear algebra
- matrix inversion
- matrix p-th roots
- numeric algorithm
- parallel computing
language:
- iso: eng
place: New York, NY, USA
project:
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Proc. Platform for Advanced Scientific Computing (PASC) Conference
publication_identifier:
isbn:
- 978-1-4503-5891-0/18/07
publisher: ACM
quality_controlled: '1'
status: public
title: A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th
Roots of Large Sparse Matrices
type: conference
user_id: '15278'
year: '2018'
...
---
_id: '169'
abstract:
- lang: eng
text: We apply methods of genetic programming to a general problem from software
engineering, namely example-based generation of specifications. In particular,
we focus on model transformation by example. The definition and implementation
of model transformations is a task frequently carried out by domain experts, hence,
a (semi-)automatic approach is desirable. This application is challenging because
the underlying search space has rich semantics, is high-dimensional, and unstructured.
Hence, a computationally brute-force approach would be unscalable and potentially
infeasible. To address that problem, we develop a sophisticated approach of designing
complex mutation operators. We define ‘patterns’ for constructing mutation operators
and report a successful case study. Furthermore, the code of the evolved model
transformation is required to have high maintainability and extensibility, that
is, the code should be easily readable by domain experts. We report an evaluation
of this approach in a software engineering case study.
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Heiko
full_name: Hamann, Heiko
last_name: Hamann
- first_name: Svetlana
full_name: Arifulina, Svetlana
last_name: Arifulina
- first_name: Gregor
full_name: Engels, Gregor
id: '107'
last_name: Engels
citation:
ama: 'Kühne T, Hamann H, Arifulina S, Engels G. Patterns for Constructing Mutation
Operators: Limiting the Search Space in a Software Engineering Application. In:
Proceedings of the 19th European Conference on Genetic Programming (EuroGP
2016). LNCS 9594. ; 2016:278--293. doi:10.1007/978-3-319-30668-1_18'
apa: 'Kühne, T., Hamann, H., Arifulina, S., & Engels, G. (2016). Patterns for
Constructing Mutation Operators: Limiting the Search Space in a Software Engineering
Application. In Proceedings of the 19th European Conference on Genetic Programming
(EuroGP 2016) (pp. 278--293). https://doi.org/10.1007/978-3-319-30668-1_18'
bibtex: '@inproceedings{Kühne_Hamann_Arifulina_Engels_2016, series={LNCS 9594},
title={Patterns for Constructing Mutation Operators: Limiting the Search Space
in a Software Engineering Application}, DOI={10.1007/978-3-319-30668-1_18},
booktitle={Proceedings of the 19th European Conference on Genetic Programming
(EuroGP 2016)}, author={Kühne, Thomas and Hamann, Heiko and Arifulina, Svetlana
and Engels, Gregor}, year={2016}, pages={278--293}, collection={LNCS 9594} }'
chicago: 'Kühne, Thomas, Heiko Hamann, Svetlana Arifulina, and Gregor Engels. “Patterns
for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering
Application.” In Proceedings of the 19th European Conference on Genetic Programming
(EuroGP 2016), 278--293. LNCS 9594, 2016. https://doi.org/10.1007/978-3-319-30668-1_18.'
ieee: 'T. Kühne, H. Hamann, S. Arifulina, and G. Engels, “Patterns for Constructing
Mutation Operators: Limiting the Search Space in a Software Engineering Application,”
in Proceedings of the 19th European Conference on Genetic Programming (EuroGP
2016), 2016, pp. 278--293.'
mla: 'Kühne, Thomas, et al. “Patterns for Constructing Mutation Operators: Limiting
the Search Space in a Software Engineering Application.” Proceedings of the
19th European Conference on Genetic Programming (EuroGP 2016), 2016, pp. 278--293,
doi:10.1007/978-3-319-30668-1_18.'
short: 'T. Kühne, H. Hamann, S. Arifulina, G. Engels, in: Proceedings of the 19th
European Conference on Genetic Programming (EuroGP 2016), 2016, pp. 278--293.'
date_created: 2017-10-17T12:41:25Z
date_updated: 2022-01-06T06:52:58Z
ddc:
- '040'
department:
- _id: '66'
- _id: '238'
- _id: '63'
doi: 10.1007/978-3-319-30668-1_18
file:
- access_level: closed
content_type: application/pdf
creator: florida
date_created: 2018-03-21T12:41:08Z
date_updated: 2018-03-21T12:41:08Z
file_id: '1540'
file_name: 169-kuehne.pdf
file_size: 2069427
relation: main_file
success: 1
file_date_updated: 2018-03-21T12:41:08Z
has_accepted_license: '1'
language:
- iso: eng
page: 278--293
project:
- _id: '1'
name: SFB 901
- _id: '9'
name: SFB 901 - Subprojekt B1
- _id: '3'
name: SFB 901 - Project Area B
publication: Proceedings of the 19th European Conference on Genetic Programming (EuroGP
2016)
series_title: LNCS 9594
status: public
title: 'Patterns for Constructing Mutation Operators: Limiting the Search Space in
a Software Engineering Application'
type: conference
user_id: '57458'
year: '2016'
...
---
_id: '15734'
article_type: original
author:
- first_name: Elaheh
full_name: Ghorbani, Elaheh
last_name: Ghorbani
- first_name: Janos
full_name: Kiss, Janos
last_name: Kiss
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Markus
full_name: Schmidt, Markus
last_name: Schmidt
- first_name: Johannes
full_name: Windeln, Johannes
last_name: Windeln
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
citation:
ama: Ghorbani E, Kiss J, Mirhosseini H, et al. Insights into Intrinsic Defects and
the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material
from Hybrid-Functional Calculations. The Journal of Physical Chemistry C.
2016:2064-2069. doi:10.1021/acs.jpcc.5b11022
apa: Ghorbani, E., Kiss, J., Mirhosseini, H., Schmidt, M., Windeln, J., Kühne, T.,
& Felser, C. (2016). Insights into Intrinsic Defects and the Incorporation
of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional
Calculations. The Journal of Physical Chemistry C, 2064–2069. https://doi.org/10.1021/acs.jpcc.5b11022
bibtex: '@article{Ghorbani_Kiss_Mirhosseini_Schmidt_Windeln_Kühne_Felser_2016, title={Insights
into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film
Solar Cell Material from Hybrid-Functional Calculations}, DOI={10.1021/acs.jpcc.5b11022},
journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss,
Janos and Mirhosseini, Hossein and Schmidt, Markus and Windeln, Johannes and Kühne,
Thomas and Felser, Claudia}, year={2016}, pages={2064–2069} }'
chicago: Ghorbani, Elaheh, Janos Kiss, Hossein Mirhosseini, Markus Schmidt, Johannes
Windeln, Thomas Kühne, and Claudia Felser. “Insights into Intrinsic Defects and
the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material
from Hybrid-Functional Calculations.” The Journal of Physical Chemistry C,
2016, 2064–69. https://doi.org/10.1021/acs.jpcc.5b11022.
ieee: E. Ghorbani et al., “Insights into Intrinsic Defects and the Incorporation
of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional
Calculations,” The Journal of Physical Chemistry C, pp. 2064–2069, 2016.
mla: Ghorbani, Elaheh, et al. “Insights into Intrinsic Defects and the Incorporation
of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional
Calculations.” The Journal of Physical Chemistry C, 2016, pp. 2064–69,
doi:10.1021/acs.jpcc.5b11022.
short: E. Ghorbani, J. Kiss, H. Mirhosseini, M. Schmidt, J. Windeln, T. Kühne, C.
Felser, The Journal of Physical Chemistry C (2016) 2064–2069.
date_created: 2020-01-30T13:10:14Z
date_updated: 2022-01-06T06:52:32Z
doi: 10.1021/acs.jpcc.5b11022
extern: '1'
language:
- iso: eng
page: 2064-2069
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4
Thin-Film Solar Cell Material from Hybrid-Functional Calculations
type: journal_article
user_id: '71692'
year: '2016'
...
---
_id: '45766'
article_number: '043305'
author:
- first_name: Christopher
full_name: John, Christopher
last_name: John
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
citation:
ama: 'John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including
nuclear quantum effects at no additional computational cost in comparison to ab
Initio molecular dynamics. Phys Rev E. 2016;93.'
apa: 'John, C., Spura, T., & Kühne, T. D. (2016). Quantum ring-polymer contraction
method: Including nuclear quantum effects at no additional computational cost
in comparison to ab Initio molecular dynamics. Phys. Rev. E, 93,
Article 043305.'
bibtex: '@article{John_Spura_Kühne_2016, title={Quantum ring-polymer contraction
method: Including nuclear quantum effects at no additional computational cost
in comparison to ab Initio molecular dynamics}, volume={93}, number={043305},
journal={Phys. Rev. E}, author={John, Christopher and Spura, Thomas and Kühne,
Thomas D.}, year={2016} }'
chicago: 'John, Christopher, Thomas Spura, and Thomas D. Kühne. “Quantum Ring-Polymer
Contraction Method: Including Nuclear Quantum Effects at No Additional Computational
Cost in Comparison to Ab Initio Molecular Dynamics.” Phys. Rev. E 93 (2016).'
ieee: 'C. John, T. Spura, and T. D. Kühne, “Quantum ring-polymer contraction method:
Including nuclear quantum effects at no additional computational cost in comparison
to ab Initio molecular dynamics,” Phys. Rev. E, vol. 93, Art. no. 043305,
2016.'
mla: 'John, Christopher, et al. “Quantum Ring-Polymer Contraction Method: Including
Nuclear Quantum Effects at No Additional Computational Cost in Comparison to Ab
Initio Molecular Dynamics.” Phys. Rev. E, vol. 93, 043305, 2016.'
short: C. John, T. Spura, T.D. Kühne, Phys. Rev. E 93 (2016).
date_created: 2023-06-26T08:11:59Z
date_updated: 2023-06-26T08:12:06Z
department:
- _id: '304'
intvolume: ' 93'
language:
- iso: eng
publication: Phys. Rev. E
status: public
title: 'Quantum ring-polymer contraction method: Including nuclear quantum effects
at no additional computational cost in comparison to ab Initio molecular dynamics'
type: journal_article
user_id: '14931'
volume: 93
year: '2016'
...
---
_id: '25'
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes.
In: Workshop on Approximate Computing (AC). ; 2016.'
apa: Lass, M., Kühne, T., & Plessl, C. (2016). Using Approximate Computing in
Scientific Codes. Workshop on Approximate Computing (AC).
bibtex: '@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing
in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass,
Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }'
chicago: Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing
in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.
ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific
Codes,” 2016.
mla: Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop
on Approximate Computing (AC), 2016.
short: 'M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC),
2016.'
date_created: 2017-07-26T15:02:20Z
date_updated: 2023-09-26T13:25:17Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Workshop on Approximate Computing (AC)
quality_controlled: '1'
status: public
title: Using Approximate Computing in Scientific Codes
type: conference
user_id: '15278'
year: '2016'
...
---
_id: '15736'
article_type: original
author:
- first_name: Elaheh
full_name: Ghorbani, Elaheh
last_name: Ghorbani
- first_name: Janos
full_name: Kiss, Janos
last_name: Kiss
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Guido
full_name: Roma, Guido
last_name: Roma
- first_name: Markus
full_name: Schmidt, Markus
last_name: Schmidt
- first_name: Johannes
full_name: Windeln, Johannes
last_name: Windeln
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
citation:
ama: Ghorbani E, Kiss J, Mirhosseini H, et al. Hybrid-Functional Calculations on
the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell
Materials. The Journal of Physical Chemistry C. 2015:25197-25203. doi:10.1021/acs.jpcc.5b07639
apa: Ghorbani, E., Kiss, J., Mirhosseini, H., Roma, G., Schmidt, M., Windeln, J.,
… Felser, C. (2015). Hybrid-Functional Calculations on the Incorporation of Na
and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials. The Journal
of Physical Chemistry C, 25197–25203. https://doi.org/10.1021/acs.jpcc.5b07639
bibtex: '@article{Ghorbani_Kiss_Mirhosseini_Roma_Schmidt_Windeln_Kühne_Felser_2015,
title={Hybrid-Functional Calculations on the Incorporation of Na and K Impurities
into the CuInSe2 and CuIn5Se8 Solar-Cell Materials}, DOI={10.1021/acs.jpcc.5b07639},
journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss,
Janos and Mirhosseini, Hossein and Roma, Guido and Schmidt, Markus and Windeln,
Johannes and Kühne, Thomas and Felser, Claudia}, year={2015}, pages={25197–25203}
}'
chicago: Ghorbani, Elaheh, Janos Kiss, Hossein Mirhosseini, Guido Roma, Markus Schmidt,
Johannes Windeln, Thomas Kühne, and Claudia Felser. “Hybrid-Functional Calculations
on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell
Materials.” The Journal of Physical Chemistry C, 2015, 25197–203. https://doi.org/10.1021/acs.jpcc.5b07639.
ieee: E. Ghorbani et al., “Hybrid-Functional Calculations on the Incorporation
of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials,” The
Journal of Physical Chemistry C, pp. 25197–25203, 2015.
mla: Ghorbani, Elaheh, et al. “Hybrid-Functional Calculations on the Incorporation
of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials.” The
Journal of Physical Chemistry C, 2015, pp. 25197–203, doi:10.1021/acs.jpcc.5b07639.
short: E. Ghorbani, J. Kiss, H. Mirhosseini, G. Roma, M. Schmidt, J. Windeln, T.
Kühne, C. Felser, The Journal of Physical Chemistry C (2015) 25197–25203.
date_created: 2020-01-30T13:10:45Z
date_updated: 2022-01-06T06:52:32Z
doi: 10.1021/acs.jpcc.5b07639
extern: '1'
language:
- iso: eng
page: 25197-25203
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: Hybrid-Functional Calculations on the Incorporation of Na and K Impurities
into the CuInSe2 and CuIn5Se8 Solar-Cell Materials
type: journal_article
user_id: '71692'
year: '2015'
...
---
_id: '34307'
abstract:
- lang: eng
text: “On-the-fly” coupled cluster-based path-integral molecular dynamics simulations
predict that the effective potential of the protonated water–dimer has a single-well
only.
author:
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral
molecular dynamics: impact of nuclear quantum effects on the protonated water
dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k'
apa: 'Spura, T., Elgabarty, H., & Kühne, T. (2015). “On-the-fly” coupled cluster
path-integral molecular dynamics: impact of nuclear quantum effects on the protonated
water dimer. Physical Chemistry Chemical Physics, 17(22), 14355–14359.
https://doi.org/10.1039/c4cp05192k'
bibtex: '@article{Spura_Elgabarty_Kühne_2015, title={“On-the-fly” coupled cluster
path-integral molecular dynamics: impact of nuclear quantum effects on the protonated
water dimer}, volume={17}, DOI={10.1039/c4cp05192k},
number={22}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society
of Chemistry (RSC)}, author={Spura, Thomas and Elgabarty, Hossam and Kühne, Thomas},
year={2015}, pages={14355–14359} }'
chicago: 'Spura, Thomas, Hossam Elgabarty, and Thomas Kühne. “‘On-the-Fly’ Coupled
Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on
the Protonated Water Dimer.” Physical Chemistry Chemical Physics 17, no.
22 (2015): 14355–59. https://doi.org/10.1039/c4cp05192k.'
ieee: 'T. Spura, H. Elgabarty, and T. Kühne, “‘On-the-fly’ coupled cluster path-integral
molecular dynamics: impact of nuclear quantum effects on the protonated water
dimer,” Physical Chemistry Chemical Physics, vol. 17, no. 22, pp. 14355–14359,
2015, doi: 10.1039/c4cp05192k.'
mla: 'Spura, Thomas, et al. “‘On-the-Fly’ Coupled Cluster Path-Integral Molecular
Dynamics: Impact of Nuclear Quantum Effects on the Protonated Water Dimer.” Physical
Chemistry Chemical Physics, vol. 17, no. 22, Royal Society of Chemistry (RSC),
2015, pp. 14355–59, doi:10.1039/c4cp05192k.'
short: T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17
(2015) 14355–14359.
date_created: 2022-12-09T12:12:11Z
date_updated: 2022-12-09T12:19:55Z
doi: 10.1039/c4cp05192k
intvolume: ' 17'
issue: '22'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
page: 14355-14359
publication: Physical Chemistry Chemical Physics
publication_identifier:
issn:
- 1463-9076
- 1463-9084
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: '“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear
quantum effects on the protonated water dimer'
type: journal_article
user_id: '60250'
volume: 17
year: '2015'
...
---
_id: '34309'
author:
- first_name: Jan
full_name: Kessler, Jan
last_name: Kessler
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Kristof
full_name: Karhan, Kristof
last_name: Karhan
- first_name: Pouya
full_name: Partovi-Azar, Pouya
last_name: Partovi-Azar
- first_name: Ali A.
full_name: Hassanali, Ali A.
last_name: Hassanali
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Kessler J, Elgabarty H, Spura T, et al. Structure and Dynamics of the Instantaneous
Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics
Simulations. The Journal of Physical Chemistry B. 2015;119(31):10079-10086.
doi:10.1021/acs.jpcb.5b04185
apa: Kessler, J., Elgabarty, H., Spura, T., Karhan, K., Partovi-Azar, P., Hassanali,
A. A., & Kühne, T. (2015). Structure and Dynamics of the Instantaneous Water/Vapor
Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.
The Journal of Physical Chemistry B, 119(31), 10079–10086. https://doi.org/10.1021/acs.jpcb.5b04185
bibtex: '@article{Kessler_Elgabarty_Spura_Karhan_Partovi-Azar_Hassanali_Kühne_2015,
title={Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited
by Path-Integral and Ab Initio Molecular Dynamics Simulations}, volume={119},
DOI={10.1021/acs.jpcb.5b04185},
number={31}, journal={The Journal of Physical Chemistry B}, publisher={American
Chemical Society (ACS)}, author={Kessler, Jan and Elgabarty, Hossam and Spura,
Thomas and Karhan, Kristof and Partovi-Azar, Pouya and Hassanali, Ali A. and Kühne,
Thomas}, year={2015}, pages={10079–10086} }'
chicago: 'Kessler, Jan, Hossam Elgabarty, Thomas Spura, Kristof Karhan, Pouya Partovi-Azar,
Ali A. Hassanali, and Thomas Kühne. “Structure and Dynamics of the Instantaneous
Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics
Simulations.” The Journal of Physical Chemistry B 119, no. 31 (2015): 10079–86.
https://doi.org/10.1021/acs.jpcb.5b04185.'
ieee: 'J. Kessler et al., “Structure and Dynamics of the Instantaneous Water/Vapor
Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations,”
The Journal of Physical Chemistry B, vol. 119, no. 31, pp. 10079–10086,
2015, doi: 10.1021/acs.jpcb.5b04185.'
mla: Kessler, Jan, et al. “Structure and Dynamics of the Instantaneous Water/Vapor
Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.”
The Journal of Physical Chemistry B, vol. 119, no. 31, American Chemical
Society (ACS), 2015, pp. 10079–86, doi:10.1021/acs.jpcb.5b04185.
short: J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali,
T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.
date_created: 2022-12-09T12:15:34Z
date_updated: 2022-12-09T12:18:31Z
doi: 10.1021/acs.jpcb.5b04185
intvolume: ' 119'
issue: '31'
keyword:
- Materials Chemistry
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 10079-10086
publication: The Journal of Physical Chemistry B
publication_identifier:
issn:
- 1520-6106
- 1520-5207
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited
by Path-Integral and Ab Initio Molecular Dynamics Simulations
type: journal_article
user_id: '60250'
volume: 119
year: '2015'
...
---
_id: '34308'
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: P.
full_name: Partovi-Azar, P.
last_name: Partovi-Azar
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
citation:
ama: Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. Nachrichten
aus der Chemie. 2015;63(3):327-335. doi:10.1002/nadc.201590095
apa: Kühne, T., Partovi-Azar, P., & Elgabarty, H. (2015). Ab-initio-Moleküldynamik.
Nachrichten aus der Chemie, 63(3), 327–335. https://doi.org/10.1002/nadc.201590095
bibtex: '@article{Kühne_Partovi-Azar_Elgabarty_2015, title={Ab-initio-Moleküldynamik},
volume={63}, DOI={10.1002/nadc.201590095},
number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Kühne,
Thomas and Partovi-Azar, P. and Elgabarty, Hossam}, year={2015}, pages={327–335}
}'
chicago: 'Kühne, Thomas, P. Partovi-Azar, and Hossam Elgabarty. “Ab-initio-Moleküldynamik.”
Nachrichten aus der Chemie 63, no. 3 (2015): 327–35. https://doi.org/10.1002/nadc.201590095.'
ieee: 'T. Kühne, P. Partovi-Azar, and H. Elgabarty, “Ab-initio-Moleküldynamik,”
Nachrichten aus der Chemie, vol. 63, no. 3, pp. 327–335, 2015, doi: 10.1002/nadc.201590095.'
mla: Kühne, Thomas, et al. “Ab-initio-Moleküldynamik.” Nachrichten aus der Chemie,
vol. 63, no. 3, Wiley, 2015, pp. 327–35, doi:10.1002/nadc.201590095.
short: T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015)
327–335.
date_created: 2022-12-09T12:13:36Z
date_updated: 2022-12-09T12:18:16Z
doi: 10.1002/nadc.201590095
intvolume: ' 63'
issue: '3'
keyword:
- General Chemical Engineering
- General Chemistry
language:
- iso: ger
page: 327-335
publication: Nachrichten aus der Chemie
publication_identifier:
issn:
- 1439-9598
publication_status: published
publisher: Wiley
status: public
title: Ab-initio-Moleküldynamik
type: journal_article
user_id: '60250'
volume: 63
year: '2015'
...
---
_id: '34310'
article_number: '8318'
author:
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Rustam Z.
full_name: Khaliullin, Rustam Z.
last_name: Khaliullin
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
citation:
ama: Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid
water can be probed by proton nuclear magnetic resonance experiments. Nature
Communications. 2015;6(1). doi:10.1038/ncomms9318
apa: Elgabarty, H., Khaliullin, R. Z., & Kühne, T. D. (2015). Covalency of hydrogen
bonds in liquid water can be probed by proton nuclear magnetic resonance experiments.
Nature Communications, 6(1), Article 8318. https://doi.org/10.1038/ncomms9318
bibtex: '@article{Elgabarty_Khaliullin_Kühne_2015, title={Covalency of hydrogen
bonds in liquid water can be probed by proton nuclear magnetic resonance experiments},
volume={6}, DOI={10.1038/ncomms9318},
number={18318}, journal={Nature Communications}, publisher={Springer Science and
Business Media LLC}, author={Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne,
Thomas D.}, year={2015} }'
chicago: Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency
of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance
Experiments.” Nature Communications 6, no. 1 (2015). https://doi.org/10.1038/ncomms9318.
ieee: 'H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds
in liquid water can be probed by proton nuclear magnetic resonance experiments,”
Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi: 10.1038/ncomms9318.'
mla: Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can
Be Probed by Proton Nuclear Magnetic Resonance Experiments.” Nature Communications,
vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:10.1038/ncomms9318.
short: H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
date_created: 2022-12-09T12:16:04Z
date_updated: 2023-06-26T07:56:31Z
department:
- _id: '304'
doi: 10.1038/ncomms9318
intvolume: ' 6'
issue: '1'
keyword:
- General Physics and Astronomy
- General Biochemistry
- Genetics and Molecular Biology
- General Chemistry
language:
- iso: eng
publication: Nature Communications
publication_identifier:
issn:
- 2041-1723
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Covalency of hydrogen bonds in liquid water can be probed by proton nuclear
magnetic resonance experiments
type: journal_article
user_id: '14931'
volume: 6
year: '2015'
...
---
_id: '45767'
article_number: '053304'
author:
- first_name: Francesco
full_name: Calcavecchia, Francesco
last_name: Calcavecchia
- first_name: Francesco
full_name: Pederiva, Francesco
last_name: Pederiva
- first_name: Malvin H.
full_name: Kalos, Malvin H.
last_name: Kalos
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
citation:
ama: Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic
shadow wave function. Phys Rev E. 2014;90.
apa: Calcavecchia, F., Pederiva, F., Kalos, M. H., & Kühne, T. D. (2014). Sign
problem of the fermionic shadow wave function. Phys. Rev. E, 90,
Article 053304.
bibtex: '@article{Calcavecchia_Pederiva_Kalos_Kühne_2014, title={Sign problem of
the fermionic shadow wave function}, volume={90}, number={053304}, journal={Phys.
Rev. E}, author={Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin
H. and Kühne, Thomas D.}, year={2014} }'
chicago: Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas
D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev.
E 90 (2014).
ieee: F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem
of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no.
053304, 2014.
mla: Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave
Function.” Phys. Rev. E, vol. 90, 053304, 2014.
short: F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014).
date_created: 2023-06-26T08:16:46Z
date_updated: 2023-06-26T08:16:54Z
department:
- _id: '304'
intvolume: ' 90'
language:
- iso: eng
publication: Phys. Rev. E
status: public
title: Sign problem of the fermionic shadow wave function
type: journal_article
user_id: '14931'
volume: 90
year: '2014'
...
---
_id: '45769'
article_number: '1450'
author:
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
- first_name: Rustam Z.
full_name: Khaliullin, Rustam Z.
last_name: Khaliullin
citation:
ama: Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry
in the first coordination shell of liquid water. Nature Commun. 2013;4.
apa: Kühne, T. D., & Khaliullin, R. Z. (2013). Electronic signature of the instantaneous
asymmetry in the first coordination shell of liquid water. Nature Commun.,
4, Article 1450.
bibtex: '@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous
asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450},
journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.},
year={2013} }'
chicago: Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the
Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature
Commun. 4 (2013).
ieee: T. D. Kühne and R. Z. Khaliullin, “Electronic signature of the instantaneous
asymmetry in the first coordination shell of liquid water,” Nature Commun.,
vol. 4, Art. no. 1450, 2013.
mla: Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous
Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun.,
vol. 4, 1450, 2013.
short: T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013).
date_created: 2023-06-26T08:23:49Z
date_updated: 2023-06-26T08:24:15Z
department:
- _id: '304'
intvolume: ' 4'
language:
- iso: eng
publication: Nature Commun.
status: public
title: Electronic signature of the instantaneous asymmetry in the first coordination
shell of liquid water
type: journal_article
user_id: '14931'
volume: 4
year: '2013'
...