Journal article
Length-Gauge Optical Matrix Elements in WIEN2k
Abstract
Hybrid exchange-correlation functionals provide superior electronic structure and optical properties of semiconductors or insulators as compared to semilocal exchange-correlation potentials due to admixing a portion of the non-local exact exchange potential from a Hartree–Fock theory. Since the non-local potential does not commute with the position operator, the momentum matrix elements do not fully capture the oscillator strength, while the …
Authors
Rubel O; Blaha P
Journal
Computation, Vol. 10, No. 2,
Publisher
MDPI
DOI
10.3390/computation10020022
ISSN
2079-3197