Titel
Plane wave basis set correction methods for RPA correlation energies
Merzuk Kaltak
VASP Software GmbH, Vienna, Austria
Abstract
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions under which a short-range local density functional can be used to account for the basis set incompleteness error. Furthermore, we propose a one-shot extrapolation scheme based on the Lindhard response function of the homogeneous electron gas. The different basis set correction methods are used to calculate equilibrium lattice constants for prototypical solids of different bonding types.
Stichwort
Physical and Theoretical ChemistryGeneral Physics and Astronomy
Objekt-Typ
Sprache
Englisch [eng]
Persistent identifier
phaidra.univie.ac.at/o:1221370
Erschienen in
Titel
The Journal of Chemical Physics
Band
152
Ausgabe
13
ISSN
0021-9606
Erscheinungsdatum
2020
Seitenanfang
134103-1
Seitenende
134103-13
Publication
AIP Publishing
Erscheinungsdatum
2020
Zugänglichkeit
Rechte
Rechteangabe
© 2020 Author(s)
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