First-principles calculation of electronic excitations in solids with SPEX

A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, Zeitschrift Für Physikalische Chemie 224 (2010) 357–368.

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Journal Article | Published | English
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Abstract
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.
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Journal Title
Zeitschrift für Physikalische Chemie
Volume
224
Issue
3-4
Page
357-368
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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
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
@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} }
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.
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.
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.
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First-principles calculation of electronic excitations in solids with SPEX
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© 2010 Oldenbourg Wissenschaftsverlag, München
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