---
_id: '18557'
abstract:
- lang: eng
text: We describe the software package SPEX, which allows first-principles calculations
of quasiparticle and collective electronic excitations in solids using techniques
from many-body perturbation theory. The implementation is based on the full-potential
linearized augmented-plane-wave (FLAPW) method, which treats core and valence
electrons on an equal footing and can be applied to a wide range of materials,
including transition metals and rare earths. After a discussion of essential features
that contribute to the high numerical efficiency of the code, we present illustrative
results for quasiparticle band structures calculated within the GW approximation
for the electronic self-energy, electron-energy-loss spectra with inter- and intraband
transitions as well as local-field effects, and spin-wave spectra of itinerant
ferromagnets. In all cases the inclusion of many-body correlation terms leads
to very good quantitative agreement with experimental spectroscopies.
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation
of electronic excitations in solids with SPEX. Zeitschrift für Physikalische
Chemie. 2010;224(3-4):357-368. doi:10.1524/zpch.2010.6110
apa: Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., & Blügel, S. (2010). First-principles
calculation of electronic excitations in solids with SPEX. Zeitschrift Für
Physikalische Chemie, 224(3–4), 357–368. https://doi.org/10.1524/zpch.2010.6110
bibtex: '@article{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, title={First-principles
calculation of electronic excitations in solids with SPEX}, volume={224}, DOI={10.1524/zpch.2010.6110}, number={3–4},
journal={Zeitschrift für Physikalische Chemie}, publisher={Oldenbourg}, author={Schindlmayr,
Arno and Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, year={2010},
pages={357–368} }'
chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
“First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
Zeitschrift Für Physikalische Chemie 224, no. 3–4 (2010): 357–68. https://doi.org/10.1524/zpch.2010.6110.'
ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
calculation of electronic excitations in solids with SPEX,” Zeitschrift für
Physikalische Chemie, vol. 224, no. 3–4, pp. 357–368, 2010, doi: 10.1524/zpch.2010.6110.'
mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
in Solids with SPEX.” Zeitschrift Für Physikalische Chemie, vol. 224, no.
3–4, Oldenbourg, 2010, pp. 357–68, doi:10.1524/zpch.2010.6110.
short: A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, Zeitschrift Für Physikalische
Chemie 224 (2010) 357–368.
date_created: 2020-08-28T11:20:50Z
date_updated: 2025-12-16T11:09:01Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1524/zpch.2010.6110
external_id:
arxiv:
- '1110.1596'
isi:
- '000281124800006'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:34:10Z
date_updated: 2020-08-30T15:04:39Z
description: © 2010 Oldenbourg Wissenschaftsverlag, München
file_id: '18581'
file_name: zpch.2010.6110.pdf
file_size: 912086
relation: main_file
title: First-principles calculation of electronic excitations in solids with SPEX
file_date_updated: 2020-08-30T15:04:39Z
has_accepted_license: '1'
intvolume: ' 224'
isi: '1'
issue: 3-4
language:
- iso: eng
page: 357-368
publication: Zeitschrift für Physikalische Chemie
publication_identifier:
eissn:
- 2196-7156
issn:
- 0942-9352
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: journal_article
user_id: '16199'
volume: 224
year: '2010'
...
---
_id: '18632'
abstract:
- lang: eng
text: "We present measurements of the effective electron mass in biaxial tensile
strained silicon on insulator (SSOI) material with 1.2 GPa stress and in unstrained
SOI. Hall-bar metal oxide semiconductor field effect transistors on 60 nm SSOI
and SOI were fabricated and Shubnikov–de Haas oscillations in the temperature
range of T=0.4–4 K for magnetic fields of B=0–10 T were measured. The effective
electron mass in SSOI and SOI samples was determined as mt=(0.20±0.01)m0. This
result is in excellent agreement with first-principles calculations of the\r\neffective
electron mass in the presence of strain."
article_number: '182101'
article_type: original
author:
- first_name: Sebastian F.
full_name: Feste, Sebastian F.
last_name: Feste
- first_name: Thomas
full_name: Schäpers, Thomas
last_name: Schäpers
- first_name: Dan
full_name: Buca, Dan
last_name: Buca
- first_name: Qing Tai
full_name: Zhao, Qing Tai
last_name: Zhao
- first_name: Joachim
full_name: Knoch, Joachim
last_name: Knoch
- first_name: Mohammed
full_name: Bouhassoune, Mohammed
last_name: Bouhassoune
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Siegfried
full_name: Mantl, Siegfried
last_name: Mantl
citation:
ama: Feste SF, Schäpers T, Buca D, et al. Measurement of effective electron mass
in biaxial tensile strained silicon on insulator. Applied Physics Letters.
2009;95(18). doi:10.1063/1.3254330
apa: Feste, S. F., Schäpers, T., Buca, D., Zhao, Q. T., Knoch, J., Bouhassoune,
M., Schindlmayr, A., & Mantl, S. (2009). Measurement of effective electron
mass in biaxial tensile strained silicon on insulator. Applied Physics Letters,
95(18), Article 182101. https://doi.org/10.1063/1.3254330
bibtex: '@article{Feste_Schäpers_Buca_Zhao_Knoch_Bouhassoune_Schindlmayr_Mantl_2009,
title={Measurement of effective electron mass in biaxial tensile strained silicon
on insulator}, volume={95}, DOI={10.1063/1.3254330},
number={18182101}, journal={Applied Physics Letters}, publisher={American Institute
of Physics}, author={Feste, Sebastian F. and Schäpers, Thomas and Buca, Dan and
Zhao, Qing Tai and Knoch, Joachim and Bouhassoune, Mohammed and Schindlmayr, Arno
and Mantl, Siegfried}, year={2009} }'
chicago: Feste, Sebastian F., Thomas Schäpers, Dan Buca, Qing Tai Zhao, Joachim
Knoch, Mohammed Bouhassoune, Arno Schindlmayr, and Siegfried Mantl. “Measurement
of Effective Electron Mass in Biaxial Tensile Strained Silicon on Insulator.”
Applied Physics Letters 95, no. 18 (2009). https://doi.org/10.1063/1.3254330.
ieee: 'S. F. Feste et al., “Measurement of effective electron mass in biaxial
tensile strained silicon on insulator,” Applied Physics Letters, vol. 95,
no. 18, Art. no. 182101, 2009, doi: 10.1063/1.3254330.'
mla: Feste, Sebastian F., et al. “Measurement of Effective Electron Mass in Biaxial
Tensile Strained Silicon on Insulator.” Applied Physics Letters, vol. 95,
no. 18, 182101, American Institute of Physics, 2009, doi:10.1063/1.3254330.
short: S.F. Feste, T. Schäpers, D. Buca, Q.T. Zhao, J. Knoch, M. Bouhassoune, A.
Schindlmayr, S. Mantl, Applied Physics Letters 95 (2009).
date_created: 2020-08-28T22:24:30Z
date_updated: 2025-12-16T08:10:54Z
ddc:
- '530'
department:
- _id: '296'
- _id: '170'
- _id: '230'
doi: 10.1063/1.3254330
external_id:
isi:
- '000271666800034'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T22:28:31Z
date_updated: 2020-08-30T15:29:43Z
description: © 2009 American Institute of Physics
file_id: '18633'
file_name: 1.3254330.pdf
file_size: 198836
relation: main_file
title: Measurement of effective electron mass in biaxial tensile strained silicon
on insulator
file_date_updated: 2020-08-30T15:29:43Z
has_accepted_license: '1'
intvolume: ' 95'
isi: '1'
issue: '18'
language:
- iso: eng
oa: '1'
publication: Applied Physics Letters
publication_identifier:
eissn:
- 1077-3118
issn:
- 0003-6951
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
status: public
title: Measurement of effective electron mass in biaxial tensile strained silicon
on insulator
type: journal_article
user_id: '16199'
volume: 95
year: '2009'
...
---
_id: '18634'
abstract:
- lang: eng
text: A computational method to obtain optical conductivities from first principles
is presented. It exploits a relation between the conductivity and the complex
dielectric function, which is constructed from the full electronic band structure
within the random-phase approximation. In contrast to the Drude model, no empirical
parameters are used. As interband transitions as well as local-field effects are
properly included, the calculated spectra are valid over a wide frequency range.
As an illustration I present quantitative results for selected simple metals,
noble metals, and ferromagnetic transition metals. The implementation is based
on the full-potential linearized augmented-plane-wave method.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Optical conductivity of metals from first principles. In: Chigrin
DN, ed. Theoretical and Computational Nanophotonics: Proceedings of the 2nd
International Workshop. Vol 1176. AIP Conference Proceedings. American Institute
of Physics; 2009:157-159. doi:10.1063/1.3253897'
apa: 'Schindlmayr, A. (2009). Optical conductivity of metals from first principles.
In D. N. Chigrin (Ed.), Theoretical and Computational Nanophotonics: Proceedings
of the 2nd International Workshop (Vol. 1176, Issue 1, pp. 157–159). American
Institute of Physics. https://doi.org/10.1063/1.3253897'
bibtex: '@inproceedings{Schindlmayr_2009, series={AIP Conference Proceedings}, title={Optical
conductivity of metals from first principles}, volume={1176}, DOI={10.1063/1.3253897},
number={1}, booktitle={Theoretical and Computational Nanophotonics: Proceedings
of the 2nd International Workshop}, publisher={American Institute of Physics},
author={Schindlmayr, Arno}, editor={Chigrin, Dmitry N.}, year={2009}, pages={157–159},
collection={AIP Conference Proceedings} }'
chicago: 'Schindlmayr, Arno. “Optical Conductivity of Metals from First Principles.”
In Theoretical and Computational Nanophotonics: Proceedings of the 2nd International
Workshop, edited by Dmitry N. Chigrin, 1176:157–59. AIP Conference Proceedings.
American Institute of Physics, 2009. https://doi.org/10.1063/1.3253897.'
ieee: 'A. Schindlmayr, “Optical conductivity of metals from first principles,” in
Theoretical and Computational Nanophotonics: Proceedings of the 2nd International
Workshop, Bad Honnef, 2009, vol. 1176, no. 1, pp. 157–159, doi: 10.1063/1.3253897.'
mla: 'Schindlmayr, Arno. “Optical Conductivity of Metals from First Principles.”
Theoretical and Computational Nanophotonics: Proceedings of the 2nd International
Workshop, edited by Dmitry N. Chigrin, vol. 1176, no. 1, American Institute
of Physics, 2009, pp. 157–59, doi:10.1063/1.3253897.'
short: 'A. Schindlmayr, in: D.N. Chigrin (Ed.), Theoretical and Computational Nanophotonics:
Proceedings of the 2nd International Workshop, American Institute of Physics,
2009, pp. 157–159.'
conference:
end_date: 2009-10-30
location: Bad Honnef
name: Theoretical and Computational Nanophotonics
start_date: 2009-10-28
date_created: 2020-08-28T22:35:13Z
date_updated: 2025-12-16T11:09:27Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1063/1.3253897
editor:
- first_name: Dmitry N.
full_name: Chigrin, Dmitry N.
last_name: Chigrin
external_id:
arxiv:
- '1109.2771'
isi:
- '000280420600055'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T22:42:54Z
date_updated: 2020-08-30T15:19:49Z
description: © 2009 American Institute of Physics
file_id: '18635'
file_name: APC000157.pdf
file_size: 259756
relation: main_file
title: Optical conductivity of metals from first principles
file_date_updated: 2020-08-30T15:19:49Z
has_accepted_license: '1'
intvolume: ' 1176'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
page: 157-159
publication: 'Theoretical and Computational Nanophotonics: Proceedings of the 2nd
International Workshop'
publication_identifier:
eissn:
- 1551-7616
isbn:
- 978-0-7354-0715-2
issn:
- 0094-243X
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
series_title: AIP Conference Proceedings
status: public
title: Optical conductivity of metals from first principles
type: conference
user_id: '16199'
volume: 1176
year: '2009'
...
---
_id: '18636'
abstract:
- lang: eng
text: We derive formulas for the Coulomb matrix within the full-potential linearized
augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient
in implementations of many-body perturbation theory, such as the Hartree–Fock
and GW approximations for the electronic self-energy or the random-phase approximation
for the dielectric function. It is represented in the mixed product basis, which
combines numerical muffin-tin functions and interstitial plane waves constructed
from products of FLAPW basis functions. The interstitial plane waves are here
expanded with the Rayleigh formula. The resulting algorithm is very efficient
in terms of both computational cost and accuracy and is superior to an implementation
with the Fourier transform of the step function. In order to allow an analytic
treatment of the divergence at k=0 in reciprocal space, we expand the Coulomb
matrix analytically around this point without resorting to a projection onto plane
waves. Without additional approximations, we then apply a basis transformation
that diagonalizes the Coulomb matrix and confines the divergence to a single eigenvalue.
At the same time, response matrices like the dielectric function separate into
head, wings, and body with the same mathematical properties as in a plane-wave
basis. As an illustration we apply the formulas to electron-energy-loss spectra
(EELS) for nickel at different k vectors including k=0. The convergence of the
spectra towards the result at k=0 is clearly seen. Our all-electron treatment
also allows to include transitions from 3s and 3p core states in the EELS spectrum
that give rise to a shallow peak at high energies and lead to good agreement with
experiment.
article_type: original
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: Friedrich C, Schindlmayr A, Blügel S. Efficient calculation of the Coulomb
matrix and its expansion around k=0 within the FLAPW method. Computer Physics
Communications. 2009;180(3):347-359. doi:10.1016/j.cpc.2008.10.009
apa: Friedrich, C., Schindlmayr, A., & Blügel, S. (2009). Efficient calculation
of the Coulomb matrix and its expansion around k=0 within the FLAPW method. Computer
Physics Communications, 180(3), 347–359. https://doi.org/10.1016/j.cpc.2008.10.009
bibtex: '@article{Friedrich_Schindlmayr_Blügel_2009, title={Efficient calculation
of the Coulomb matrix and its expansion around k=0 within the FLAPW method}, volume={180},
DOI={10.1016/j.cpc.2008.10.009},
number={3}, journal={Computer Physics Communications}, publisher={Elsevier}, author={Friedrich,
Christoph and Schindlmayr, Arno and Blügel, Stefan}, year={2009}, pages={347–359}
}'
chicago: 'Friedrich, Christoph, Arno Schindlmayr, and Stefan Blügel. “Efficient
Calculation of the Coulomb Matrix and Its Expansion around K=0 within the FLAPW
Method.” Computer Physics Communications 180, no. 3 (2009): 347–59. https://doi.org/10.1016/j.cpc.2008.10.009.'
ieee: 'C. Friedrich, A. Schindlmayr, and S. Blügel, “Efficient calculation of the
Coulomb matrix and its expansion around k=0 within the FLAPW method,” Computer
Physics Communications, vol. 180, no. 3, pp. 347–359, 2009, doi: 10.1016/j.cpc.2008.10.009.'
mla: Friedrich, Christoph, et al. “Efficient Calculation of the Coulomb Matrix and
Its Expansion around K=0 within the FLAPW Method.” Computer Physics Communications,
vol. 180, no. 3, Elsevier, 2009, pp. 347–59, doi:10.1016/j.cpc.2008.10.009.
short: C. Friedrich, A. Schindlmayr, S. Blügel, Computer Physics Communications
180 (2009) 347–359.
date_created: 2020-08-28T22:50:49Z
date_updated: 2025-12-16T11:10:22Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1016/j.cpc.2008.10.009
external_id:
arxiv:
- '0811.2363'
isi:
- '000264735800002'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-10-05T10:35:14Z
date_updated: 2020-10-05T10:41:07Z
description: © 2008 Elsevier B.V.
file_id: '19875'
file_name: 1-s2.0-S0010465508003664-main.pdf
file_size: 311274
relation: main_file
title: Efficient calculation of the Coulomb matrix and its expansion around k=0
within the FLAPW method
file_date_updated: 2020-10-05T10:41:07Z
has_accepted_license: '1'
intvolume: ' 180'
isi: '1'
issue: '3'
language:
- iso: eng
page: 347-359
publication: Computer Physics Communications
publication_identifier:
issn:
- 0010-4655
publication_status: published
publisher: Elsevier
quality_controlled: '1'
status: public
title: Efficient calculation of the Coulomb matrix and its expansion around k=0 within
the FLAPW method
type: journal_article
user_id: '16199'
volume: 180
year: '2009'
...
---
_id: '18564'
abstract:
- lang: eng
text: 'In the context of photoelectron spectroscopy, the GW approach has developed
into the method of choice for computing excitation spectra of weakly correlated
bulk systems and their surfaces. To employ the established computational schemes
that have been developed for three-dimensional crystals, two-dimensional systems
are typically treated in the repeated-slab approach. In this work we critically
examine this approach and identify three important aspects for which the treatment
of long-range screening in two dimensions differs from the bulk: (1) anisotropy
of the macroscopic screening, (2) k-point sampling parallel to the surface, (3)
periodic repetition and slab-slab interaction. For prototypical semiconductor
(silicon) and ionic (NaCl) thin films we quantify the individual contributions
of points (1) to (3) and develop robust and efficient correction schemes derived
from the classic theory of dielectric screening.'
article_number: '235428'
article_type: original
author:
- first_name: Christoph
full_name: Freysoldt, Christoph
last_name: Freysoldt
- first_name: Philipp
full_name: Eggert, Philipp
last_name: Eggert
- first_name: Patrick
full_name: Rinke, Patrick
last_name: Rinke
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: 'Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Scheffler M. Screening in two
dimensions: GW calculations for surfaces and thin films using the repeated-slab
approach. Physical Review B. 2008;77(23). doi:10.1103/PhysRevB.77.235428'
apa: 'Freysoldt, C., Eggert, P., Rinke, P., Schindlmayr, A., & Scheffler, M.
(2008). Screening in two dimensions: GW calculations for surfaces and thin films
using the repeated-slab approach. Physical Review B, 77(23), Article
235428. https://doi.org/10.1103/PhysRevB.77.235428'
bibtex: '@article{Freysoldt_Eggert_Rinke_Schindlmayr_Scheffler_2008, title={Screening
in two dimensions: GW calculations for surfaces and thin films using the repeated-slab
approach}, volume={77}, DOI={10.1103/PhysRevB.77.235428},
number={23235428}, journal={Physical Review B}, publisher={American Physical Society},
author={Freysoldt, Christoph and Eggert, Philipp and Rinke, Patrick and Schindlmayr,
Arno and Scheffler, Matthias}, year={2008} }'
chicago: 'Freysoldt, Christoph, Philipp Eggert, Patrick Rinke, Arno Schindlmayr,
and Matthias Scheffler. “Screening in Two Dimensions: GW Calculations for Surfaces
and Thin Films Using the Repeated-Slab Approach.” Physical Review B 77,
no. 23 (2008). https://doi.org/10.1103/PhysRevB.77.235428.'
ieee: 'C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, and M. Scheffler, “Screening
in two dimensions: GW calculations for surfaces and thin films using the repeated-slab
approach,” Physical Review B, vol. 77, no. 23, Art. no. 235428, 2008, doi:
10.1103/PhysRevB.77.235428.'
mla: 'Freysoldt, Christoph, et al. “Screening in Two Dimensions: GW Calculations
for Surfaces and Thin Films Using the Repeated-Slab Approach.” Physical Review
B, vol. 77, no. 23, 235428, American Physical Society, 2008, doi:10.1103/PhysRevB.77.235428.'
short: C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, M. Scheffler, Physical
Review B 77 (2008).
date_created: 2020-08-28T11:50:14Z
date_updated: 2025-12-16T11:11:03Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '170'
- _id: '230'
doi: 10.1103/PhysRevB.77.235428
external_id:
arxiv:
- '0801.1714'
isi:
- '000257289500118'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T11:51:42Z
date_updated: 2020-08-30T15:32:46Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18565'
file_name: PhysRevB.77.235428.pdf
file_size: 286723
relation: main_file
title: 'Screening in two dimensions: GW calculations for surfaces and thin films
using the repeated-slab approach'
file_date_updated: 2020-08-30T15:32:46Z
has_accepted_license: '1'
intvolume: ' 77'
isi: '1'
issue: '23'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'Screening in two dimensions: GW calculations for surfaces and thin films using
the repeated-slab approach'
type: journal_article
user_id: '16199'
volume: 77
year: '2008'
...