Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods
Abstract
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 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 (PAW) method as implemented in the Vienna Ab-initio Simulation Package (VASP) 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 dRPA. 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 the random-phase approximation.
Keywords
Cite
@article{arxiv.2208.14726,
title = {Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and Projector Augmented-wave methods},
author = {Moritz Humer and Michael E. Harding and Martin Schlipf and Amir Taheridehkordi and Zoran Sukurma and Wim Klopper and Georg Kresse},
journal= {arXiv preprint arXiv:2208.14726},
year = {2022}
}
Comments
16 pages, 2 figures