This title appears in the Scientific Report :
2010
Please use the identifier:
http://dx.doi.org/10.1524/zpch.2010.6110 in citations.
Please use the identifier: http://hdl.handle.net/2128/18346 in citations.
First-Principles Calculation of Electronic Excitations in Solids with SPEX
First-Principles Calculation of Electronic Excitations in Solids with SPEX
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, wh...
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Personal Name(s): | Schindlmayr, A. |
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Friedrich, C. / Sasioglu, E. / Blügel, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Jülich Aachen Research Alliance - High-Performance Computing; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IFF-1 |
Published in: | Zeitschrift für Physikalische Chemie, 224 (2010) |
Imprint: |
München
Oldenbourg
2010
|
DOI: |
10.1524/zpch.2010.6110 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Zeitschrift für physikalische Chemie
224 |
Subject (ZB): | |
Link: |
Get full text OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/18346 in citations.
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 or 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. |