Electronic excitations from a perturbative LDA plus GdW approach

Autor(en): Rohlfing, Michael
Stichwörter: BAND-STRUCTURE CALCULATIONS; EXCITONS; HOLE EXCITATIONS; INSULATORS; Materials Science; Materials Science, Multidisciplinary; MODEL DIELECTRIC FUNCTION; OPTICAL-ABSORPTION; Physics; Physics, Applied; Physics, Condensed Matter; QUASI-PARTICLE ENERGIES; SEMICONDUCTORS; SI; SURFACE
Erscheinungsdatum: 2010
Herausgeber: AMER PHYSICAL SOC
Journal: PHYSICAL REVIEW B
Volumen: 82
Ausgabe: 20
Zusammenfassung: 
We discuss an efficient approach to excited electronic states within ab initio many-body perturbation theory (MBPT). Quasiparticle corrections to density-functional theory result from the difference between metallic and nonmetallic dielectric screening. They are evaluated as a small perturbation to the density-functional theory (within the local-density approximation) band structure rather than fully calculating the self-energy and evaluating its difference from the exchange-correlation potential. The dielectric screening is described by a model, which applies to bulk crystals, as well as, to systems of reduced dimension, like molecules, surfaces, interfaces, and more. The approach also describes electron-hole interaction. The resulting electronic and optical spectra are slightly less accurate but much faster to calculate than a full MBPT calculation. We discuss results for bulk silicon and argon, for the Si (111)-(2x1) surface, the SiH4 molecule, an argon-aluminum interface, and liquid argon.
ISSN: 24699950
DOI: 10.1103/PhysRevB.82.205127

Show full item record

Page view(s)

1
Last Week
0
Last month
1
checked on Mar 4, 2024

Google ScholarTM

Check

Altmetric