Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods

Autor(en)

Moritz Humer, Michael E. Harding, Martin Schlipf, Amir Taheridehkordi, Zoran Sukurma, Wim Klopper, Georg Kresse

Abstrakt

The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and ten selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures to obtain highly accurate and well converged results for the projector augmented-wave method as implemented in the Vienna Ab initio Simulation Package as well as the explicitly correlated dRPA-F12 method as implemented in the TURBOMOLE package. The two approaches agree within chemical accuracy (1 kcal/mol) for the atomization energies of all considered molecules, both for the exact exchange as well as for the RPA. The root mean-square deviation is 0.41 kcal/mol for the exact exchange (evaluated using density functional theory orbitals) and 0.33 kcal/mol for exact exchange plus correlation from the RPA.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Karlsruher Institut für Technologie, VASP Software GmbH

Journal

Journal of Chemical Physics

Band

157

Anzahl der Seiten

11

ISSN

0021-9606

DOI

https://doi.org/10.1063/5.0124019

Publikationsdatum

11-2022

Peer-reviewed

Ja

ÖFOS 2012

103006 Chemische Physik, 103043 Computational Physics

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/568f3e0a-8df7-48e2-ab42-71bdb93efd96