---
_id: '18549'
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.
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. In: Dolg FM, ed. Modern and
Universal First-Principles Methods for Many-Electron Systems in Chemistry and
Physics. Vol 3. Progress in Physical Chemistry. München: Oldenbourg; 2010:67-78.
doi:10.1524/9783486711639.67'
apa: 'Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., & Blügel, S. (2010). First-principles
calculation of electronic excitations in solids with SPEX. In F. M. Dolg (Ed.),
Modern and Universal First-Principles Methods for Many-Electron Systems in
Chemistry and Physics (Vol. 3, pp. 67–78). München: Oldenbourg. https://doi.org/10.1524/9783486711639.67'
bibtex: '@inbook{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, place={München}, series={Progress
in Physical Chemistry}, title={First-principles calculation of electronic excitations
in solids with SPEX}, volume={3}, DOI={10.1524/9783486711639.67},
booktitle={Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics}, publisher={Oldenbourg}, author={Schindlmayr, Arno and
Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, editor={Dolg, Franz
MichaelEditor}, year={2010}, pages={67–78}, collection={Progress in Physical Chemistry}
}'
chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
“First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
In Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics, edited by Franz Michael Dolg, 3:67–78. Progress
in Physical Chemistry. München: Oldenbourg, 2010. https://doi.org/10.1524/9783486711639.67.'
ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
calculation of electronic excitations in solids with SPEX,” in Modern and Universal
First-Principles Methods for Many-Electron Systems in Chemistry and Physics,
vol. 3, F. M. Dolg, Ed. München: Oldenbourg, 2010, pp. 67–78.'
mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
in Solids with SPEX.” Modern and Universal First-Principles Methods for Many-Electron
Systems in Chemistry and Physics, edited by Franz Michael Dolg, vol. 3, Oldenbourg,
2010, pp. 67–78, doi:10.1524/9783486711639.67.
short: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, in: F.M. Dolg (Ed.),
Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry
and Physics, Oldenbourg, München, 2010, pp. 67–78.'
date_created: 2020-08-28T11:03:04Z
date_updated: 2022-01-06T06:53:37Z
department:
- _id: '296'
doi: 10.1524/9783486711639.67
editor:
- first_name: Franz Michael
full_name: Dolg, Franz Michael
last_name: Dolg
intvolume: ' 3'
language:
- iso: eng
page: 67-78
place: München
publication: Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics
publication_identifier:
eisbn:
- 978-3-486-71163-9
isbn:
- 978-3-486-59827-8
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
series_title: Progress in Physical Chemistry
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: book_chapter
user_id: '458'
volume: 3
year: '2010'
...