Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods
- Author(s)
- Moritz Humer, Michael E. Harding, Martin Schlipf, Amir Taheridehkordi, Zoran Sukurma, Wim Klopper, Georg Kresse
- Abstract
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(s)
- Computational Materials Physics
- External organisation(s)
- Karlsruher Institut für Technologie, VASP Software GmbH
- Journal
- Journal of Chemical Physics
- Volume
- 157
- No. of pages
- 11
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/5.0124019
- Publication date
- 11-2022
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103006 Chemical physics, 103043 Computational physics
- ASJC Scopus subject areas
- Physics and Astronomy(all), Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/approaching-the-basisset-limit-of-the-drpa-correlation-energy-with-explicitly-correlated-and-projector-augmentedwave-methods(568f3e0a-8df7-48e2-ab42-71bdb93efd96).html