---
_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: '13238'
abstract:
- lang: eng
text: A numerically efficient yet highly accurate implementation of the crystal
orbital Hamilton population (COHP) scheme for plane-wave calculations is presented.
It is based on the projector-augmented wave (PAW) formalism in combination with
norm-conserving pseudopotentials and allows to extract chemical interactions between
atoms from band-structure calculations even for large and complex systems. The
potential of the present COHP implementation is demonstrated by an in-depth analysis
of the intensively investigated metal-insulator transition in atomic-scale indium
wires self-assembled on the Si(111) surface. Thereby bond formation between In
atoms of adjacent zigzag chains is found to be instrumental for the phase change.
© 2017 Wiley Periodicals, Inc.
author:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
last_name: Gerstmann
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Wolf G.
full_name: Schmidt, Wolf G.
last_name: Schmidt
citation:
ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength
analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal
of Computational Chemistry. 2017;38(26):2276-2282. doi:10.1002/jcc.24878
apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient
PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4
× 1) phase transition. Journal of Computational Chemistry, 38(26),
2276–2282. https://doi.org/10.1002/jcc.24878
bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
transition}, volume={38}, DOI={10.1002/jcc.24878},
number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas
and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282}
}'
chicago: 'Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient
PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4
× 1) Phase Transition.” Journal of Computational Chemistry 38, no. 26 (2017):
2276–82. https://doi.org/10.1002/jcc.24878.'
ieee: A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282,
2017.
mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” Journal of Computational
Chemistry, vol. 38, no. 26, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
Chemistry 38 (2017) 2276–2282.
date_created: 2019-09-16T12:39:15Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/jcc.24878
intvolume: ' 38'
issue: '26'
keyword:
- density functional theory
- bonding
- crystal orbital Hamilton population
- indium nanowires
- phase transition
language:
- iso: eng
page: 2276-2282
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_status: published
status: public
title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
× 2) – (4 × 1) phase transition
type: journal_article
user_id: '71692'
volume: 38
year: '2017'
...
---
_id: '13239'
author:
- first_name: ' Sam '
full_name: 'Azadi, Sam '
last_name: Azadi
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Azadi Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum
Monte Carlo. The Journal of Chemical Physics. 2017;146(8):084503. doi:10.1063/1.4976836
apa: Azadi, Sam , & Kühne, T. D. (2017). High-pressure hydrogen sulfide by
diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8),
084503. https://doi.org/10.1063/1.4976836
bibtex: '@article{Azadi_Kühne_2017, title={High-pressure hydrogen sulfide by diffusion
quantum Monte Carlo}, volume={146}, DOI={10.1063/1.4976836},
number={8}, journal={The Journal of Chemical Physics}, author={Azadi, Sam and
Kühne, Thomas D.}, year={2017}, pages={084503} }'
chicago: 'Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by
Diffusion Quantum Monte Carlo.” The Journal of Chemical Physics 146, no.
8 (2017): 084503. https://doi.org/10.1063/1.4976836.'
ieee: Sam Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum
Monte Carlo,” The Journal of Chemical Physics, vol. 146, no. 8, p. 084503,
2017.
mla: Azadi, Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion
Quantum Monte Carlo.” The Journal of Chemical Physics, vol. 146, no. 8,
2017, p. 084503, doi:10.1063/1.4976836.
short: Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
date_created: 2019-09-16T12:51:16Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1063/1.4976836
intvolume: ' 146'
issue: '8'
language:
- iso: eng
page: '084503'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_status: published
status: public
title: High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
type: journal_article
user_id: '71692'
volume: 146
year: '2017'
...
---
_id: '16319'
author:
- first_name: Peter
full_name: Zimmer, Peter
last_name: Zimmer
- first_name: Patrick
full_name: Müller, Patrick
id: '54037'
last_name: Müller
orcid: 0000-0003-1103-4073
- first_name: Lukas
full_name: Burkhardt, Lukas
id: '54038'
last_name: Burkhardt
orcid: 0000-0003-0747-9811
- first_name: Rahel
full_name: Schepper, Rahel
last_name: Schepper
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: Jakob
full_name: Steube, Jakob
id: '40342'
last_name: Steube
orcid: 0000-0003-3178-4429
- first_name: Fabian
full_name: Dietrich, Fabian
last_name: Dietrich
- first_name: Ulrich
full_name: Flörke, Ulrich
last_name: Flörke
- first_name: Stefan
full_name: Mangold, Stefan
last_name: Mangold
- first_name: Markus
full_name: Gerhards, Markus
last_name: Gerhards
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
citation:
ama: Zimmer P, Müller P, Burkhardt L, et al. N-Heterocyclic Carbene Complexes of
Iron as Photosensitizers for Light-Induced Water Reduction. European Journal
of Inorganic Chemistry. Published online 2017:1504-1509. doi:10.1002/ejic.201700064
apa: Zimmer, P., Müller, P., Burkhardt, L., Schepper, R., Neuba, A., Steube, J.,
Dietrich, F., Flörke, U., Mangold, S., Gerhards, M., & Bauer, M. (2017). N-Heterocyclic
Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.
European Journal of Inorganic Chemistry, 1504–1509. https://doi.org/10.1002/ejic.201700064
bibtex: '@article{Zimmer_Müller_Burkhardt_Schepper_Neuba_Steube_Dietrich_Flörke_Mangold_Gerhards_et
al._2017, title={N-Heterocyclic Carbene Complexes of Iron as Photosensitizers
for Light-Induced Water Reduction}, DOI={10.1002/ejic.201700064},
journal={European Journal of Inorganic Chemistry}, author={Zimmer, Peter and Müller,
Patrick and Burkhardt, Lukas and Schepper, Rahel and Neuba, Adam and Steube, Jakob
and Dietrich, Fabian and Flörke, Ulrich and Mangold, Stefan and Gerhards, Markus
and et al.}, year={2017}, pages={1504–1509} }'
chicago: Zimmer, Peter, Patrick Müller, Lukas Burkhardt, Rahel Schepper, Adam Neuba,
Jakob Steube, Fabian Dietrich, et al. “N-Heterocyclic Carbene Complexes of Iron
as Photosensitizers for Light-Induced Water Reduction.” European Journal of
Inorganic Chemistry, 2017, 1504–9. https://doi.org/10.1002/ejic.201700064.
ieee: 'P. Zimmer et al., “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers
for Light-Induced Water Reduction,” European Journal of Inorganic Chemistry,
pp. 1504–1509, 2017, doi: 10.1002/ejic.201700064.'
mla: Zimmer, Peter, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers
for Light-Induced Water Reduction.” European Journal of Inorganic Chemistry,
2017, pp. 1504–09, doi:10.1002/ejic.201700064.
short: P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F.
Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic
Chemistry (2017) 1504–1509.
date_created: 2020-03-23T10:40:43Z
date_updated: 2023-08-09T12:53:31Z
department:
- _id: '43'
- _id: '306'
- _id: '304'
- _id: '35'
doi: 10.1002/ejic.201700064
language:
- iso: eng
page: 1504-1509
publication: European Journal of Inorganic Chemistry
publication_identifier:
issn:
- 1434-1948
publication_status: published
status: public
title: N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced
Water Reduction
type: journal_article
user_id: '48467'
year: '2017'
...
---
_id: '13417'
author:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength
analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal
of Computational Chemistry. Published online 2017:2276-2282. doi:10.1002/jcc.24878
apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient
PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4
× 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878
bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase
transition}, DOI={10.1002/jcc.24878},
journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann,
Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282}
}'
chicago: Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt.
“Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8
× 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017,
2276–82. https://doi.org/10.1002/jcc.24878.
ieee: 'A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based
bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase
transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017, doi:
10.1002/jcc.24878.'
mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational
Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
Chemistry (2017) 2276–2282.
date_created: 2019-09-20T11:56:58Z
date_updated: 2025-12-05T10:13:50Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '304'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24878
funded_apc: '1'
language:
- iso: eng
page: 2276-2282
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
× 2) - (4 × 1) phase transition
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '13240'
abstract:
- lang: eng
text: Recently, the quantum harmonic oscillator model has been combined with maximally
localized Wannier functions to account for long-range dispersion interactions
in density functional theory calculations (Silvestrelli, J. Chem. Phys. 2013,
139, 054106). Here, we present a new, improved set of values for the three parameters
involved in this scheme. To test the new parameter set we have computed the potential
energy curves for various systems, including an isolated Ar2 dimer, two N2 dimers
interacting within different configurations, and a water molecule physisorbed
on pristine graphene. While the original set of parameters generally overestimates
the interaction energies and underestimates the equilibrium distances, the new
parameterization substantially improves the agreement with experimental and theoretical
reference values. © 2016 Wiley Periodicals, Inc.
author:
- first_name: Pouya
full_name: Partovi-Azar, Pouya
last_name: Partovi-Azar
- first_name: Matthias
full_name: Berg, Matthias
last_name: Berg
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Partovi-Azar P, Berg M, Sanna S, Kühne TD. Improved parameterization of the
quantum harmonic oscillator model based on localized wannier functions to describe
Van der Waals interactions in density functional theory. International Journal
of Quantum Chemistry. 2016;116(15):1160-1165. doi:10.1002/qua.25150
apa: Partovi-Azar, P., Berg, M., Sanna, S., & Kühne, T. D. (2016). Improved
parameterization of the quantum harmonic oscillator model based on localized wannier
functions to describe Van der Waals interactions in density functional theory.
International Journal of Quantum Chemistry, 116(15), 1160–1165.
https://doi.org/10.1002/qua.25150
bibtex: '@article{Partovi-Azar_Berg_Sanna_Kühne_2016, title={Improved parameterization
of the quantum harmonic oscillator model based on localized wannier functions
to describe Van der Waals interactions in density functional theory}, volume={116},
DOI={10.1002/qua.25150}, number={15},
journal={International Journal of Quantum Chemistry}, author={Partovi-Azar, Pouya
and Berg, Matthias and Sanna, Simone and Kühne, Thomas D.}, year={2016}, pages={1160–1165}
}'
chicago: 'Partovi-Azar, Pouya, Matthias Berg, Simone Sanna, and Thomas D. Kühne.
“Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized
Wannier Functions to Describe Van Der Waals Interactions in Density Functional
Theory.” International Journal of Quantum Chemistry 116, no. 15 (2016):
1160–65. https://doi.org/10.1002/qua.25150.'
ieee: P. Partovi-Azar, M. Berg, S. Sanna, and T. D. Kühne, “Improved parameterization
of the quantum harmonic oscillator model based on localized wannier functions
to describe Van der Waals interactions in density functional theory,” International
Journal of Quantum Chemistry, vol. 116, no. 15, pp. 1160–1165, 2016.
mla: Partovi-Azar, Pouya, et al. “Improved Parameterization of the Quantum Harmonic
Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals
Interactions in Density Functional Theory.” International Journal of Quantum
Chemistry, vol. 116, no. 15, 2016, pp. 1160–65, doi:10.1002/qua.25150.
short: P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of
Quantum Chemistry 116 (2016) 1160–1165.
date_created: 2019-09-16T12:52:43Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/qua.25150
intvolume: ' 116'
issue: '15'
keyword:
- Wannier orbitals
- Van der Waals interactions
- density functional theory
- quantum harmonic oscillator
language:
- iso: eng
page: 1160-1165
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: International Journal of Quantum Chemistry
publication_status: published
status: public
title: Improved parameterization of the quantum harmonic oscillator model based on
localized wannier functions to describe Van der Waals interactions in density functional
theory
type: journal_article
user_id: '71692'
volume: 116
year: '2016'
...
---
_id: '13241'
abstract:
- lang: eng
text: The accuracy of water models derived from ab initio molecular dynamics simulations
by means on an improved force-matching scheme is assessed for various thermodynamic,
transport, and structural properties. It is found that although the resulting
force-matched water models are typically less accurate than fully empirical force
fields in predicting thermodynamic properties, they are nevertheless much more
accurate than generally appreciated in reproducing the structure of liquid water
and in fact superseding most of the commonly used empirical water models. This
development demonstrates the feasibility to routinely parametrize computationally
efficient yet predictive potential energy functions based on accurate ab initio
molecular dynamics simulations for a large variety of different systems. © 2016
Wiley Periodicals, Inc.
author:
- first_name: Andreas
full_name: Köster, Andreas
last_name: Köster
- first_name: Thomas
full_name: Spura, Thomas
last_name: Spura
- first_name: Gábor
full_name: Rutkai, Gábor
last_name: Rutkai
- first_name: Jan
full_name: Kessler, Jan
last_name: Kessler
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Jadran
full_name: Vrabec, Jadran
last_name: Vrabec
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched
water models derived from Ab initio molecular dynamics simulations. Journal
of Computational Chemistry. 2016;37(19):1828-1838. doi:10.1002/jcc.24398
apa: Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &
Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models
derived from Ab initio molecular dynamics simulations. Journal of Computational
Chemistry, 37(19), 1828–1838. https://doi.org/10.1002/jcc.24398
bibtex: '@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing
the accuracy of improved force-matched water models derived from Ab initio molecular
dynamics simulations}, volume={37}, DOI={10.1002/jcc.24398},
number={19}, journal={Journal of Computational Chemistry}, author={Köster, Andreas
and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and
Vrabec, Jadran and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }'
chicago: 'Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler,
Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched
Water Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal
of Computational Chemistry 37, no. 19 (2016): 1828–38. https://doi.org/10.1002/jcc.24398.'
ieee: A. Köster et al., “Assessing the accuracy of improved force-matched
water models derived from Ab initio molecular dynamics simulations,” Journal
of Computational Chemistry, vol. 37, no. 19, pp. 1828–1838, 2016.
mla: Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water
Models Derived from Ab Initio Molecular Dynamics Simulations.” Journal of Computational
Chemistry, vol. 37, no. 19, 2016, pp. 1828–38, doi:10.1002/jcc.24398.
short: A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D.
Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
date_created: 2019-09-16T12:53:28Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/jcc.24398
intvolume: ' 37'
issue: '19'
keyword:
- liquid water
- force matching
- ab initio
- molecular dynamics
- Monte Carlo
language:
- iso: eng
page: 1828-1838
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_status: published
status: public
title: Assessing the accuracy of improved force-matched water models derived from
Ab initio molecular dynamics simulations
type: journal_article
user_id: '71692'
volume: 37
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: '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: '45768'
article_number: '34109'
author:
- first_name: 'Dorothee '
full_name: 'Richters, Dorothee '
last_name: Richters
citation:
ama: Richters D. Self-consistent field theory based molecular dynamics with linear
system-size scaling. J Chem Phys. 2014;140.
apa: Richters, D. (2014). Self-consistent field theory based molecular dynamics
with linear system-size scaling. J. Chem. Phys., 140, Article 34109.
bibtex: '@article{Richters_2014, title={Self-consistent field theory based molecular
dynamics with linear system-size scaling}, volume={140}, number={34109}, journal={J.
Chem. Phys.}, author={Richters, Dorothee }, year={2014} }'
chicago: Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics
with Linear System-Size Scaling.” J. Chem. Phys. 140 (2014).
ieee: D. Richters, “Self-consistent field theory based molecular dynamics with linear
system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014.
mla: Richters, Dorothee. “Self-Consistent Field Theory Based Molecular Dynamics
with Linear System-Size Scaling.” J. Chem. Phys., vol. 140, 34109, 2014.
short: D. Richters, J. Chem. Phys. 140 (2014).
date_created: 2023-06-26T08:20:01Z
date_updated: 2023-06-26T08:20:45Z
department:
- _id: '304'
intvolume: ' 140'
language:
- iso: eng
publication: J. Chem. Phys.
status: public
title: Self-consistent field theory based molecular dynamics with linear system-size
scaling
type: journal_article
user_id: '14931'
volume: 140
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'
...