Linear response in a density-functional mixed-basis approach

Citation
R. Heid et Kp. Bohnen, Linear response in a density-functional mixed-basis approach, PHYS REV B, 60(6), 1999, pp. R3709-R3712
Citations number
33
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
60
Issue
6
Year of publication
1999
Pages
R3709 - R3712
Database
ISI
SICI code
0163-1829(19990801)60:6<R3709:LRIADM>2.0.ZU;2-W
Abstract
We present a generalization of density-functional based linear-response cal culations of lattice dynamical properties to the case of general energy-ind ependent basis sets. The formalism accounts for the nonorthogonality and at om-position dependence of the basis functions, and is suited for the applic ation of norm-conserving pseudopotentials. We have implemented this scheme in the framework of a mixed-basis pseudopotential technique, which allows a n efficient treatment of localized electrons. The accuracy of the present s cheme is demonstrated by calculations of the phonon dispersions of the 4d m etals Y and Ag [S0163-1829(99)50930-2].