Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation

被引:8
作者
Riemelmoser, Stefan [1 ,2 ]
Kaltak, Merzuk [3 ]
Kresse, Georg [1 ,2 ]
机构
[1] Univ Vienna, Fac Phys, Kolingasse 14-16, A-1090 Vienna, Austria
[2] Univ Vienna, Ctr Computat Mat Sci, Kolingasse 14-16, A-1090 Vienna, Austria
[3] VASP Software GmbH, Sensengasse 8-17, A-1090 Vienna, Austria
关键词
DENSITY-FUNCTIONAL THEORY; EXCHANGE; ENERGY; MODEL; GAP;
D O I
10.1063/5.0045400
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange-correlation functional. The OEP from the random-phase approximation (RPA) has played an important role ever since the conception of the OEP formalism. However, the solution of the OEP equation is computationally fairly expensive and has to be done in a self-consistent way. So far, large scale solid state applications have, therefore, been performed only using the quasiparticle approximation (QPA), neglecting certain dynamical screening effects. We obtain the exact RPA-OEP for 15 semiconductors and insulators by direct solution of the linearized Sham-Schluter equation. We investigate the accuracy of the QPA on Kohn-Sham bandgaps and dielectric constants, and comment on the issue of self-consistency.
引用
收藏
页数:17
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