First-principles calculation of electronic excitations in solids with SPEX

Details First-principles calculation of electronic excitations in solids with SPEX First-principles calculation of electronic excitations in solids with SPEX

2011-10-07

arxiv.org/abs/1110.1596v1

Z. Phys. Chem. 224, 357 (2010)

Physics

Condensed Matter

Materials Science

12 pages including 6 figures

Scientific paper

10.1524/zpch.2010.6110

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.

Affiliated with

Also associated with

No associations

Rating

First-principles calculation of electronic excitations in solids with SPEX does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First-principles calculation of electronic excitations in solids with SPEX, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles calculation of electronic excitations in solids with SPEX will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-133592