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

Autor(en)

Judith Harl, Laurids Schimka, Georg Kresse

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

81

Anzahl der Seiten

18

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.81.115126

Publikationsdatum

2010

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/84040e29-3453-42de-9867-b00bc9812413