Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

Judith Harl, Laurids Schimka, Georg Kresse

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

Abstract

We present lattice constants, bulk moduli, and atomization energies of solids using the correlation energy evaluated within the adiabatic connection fluctuation-dissipation framework and applying the random-phase approximation. Recently, we have shown [Phys. Rev. Lett. 103, 056401 (2009)] that geometrical properties and heats of formation are well described within this approximation. We extend this study to a larger set of materials and focus on the treatment of metals and the effect introduced by the frozen-core approximation.
OriginalspracheEnglisch
Aufsatznummer115126
Seitenumfang18
FachzeitschriftPhysical Review B
Jahrgang81
Ausgabenummer11
DOIs
PublikationsstatusVeröffentlicht - 2010

ÖFOS 2012

  • 103018 Materialphysik

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