Bethe-Salpeter correlation energies of atoms and molecules

Author(s)
Christof Holzer, Xin Gui, Michael E. Harding, Georg Kresse, Trygve Helgaker, Wim Klopper
Abstract

A variety of approaches are presented for the computation of atomic and molecular correlation energies based on the Bethe-Salpeter equation in the framework of the adiabatic-connection fluctuation-dissipation theorem. The performance of the approaches is assessed by computing the total energies of the atoms H-Ne and the atomization energies of the high-accuracy extrapolated ab initio thermochemistry set of small molecules as well as by determining the bond lengths and harmonic vibrational frequencies of the metal monoxides MO with M=Ca-Zn. Published by AIP Publishing.

Organisation(s)
Computational Materials Physics
External organisation(s)
Karlsruher Institut für Technologie, Norwegian Academy of Science and Letters, University of Oslo (UiO)
Journal
Journal of Chemical Physics
Volume
149
No. of pages
9
ISSN
0021-9606
DOI
https://doi.org/10.1063/1.5047030
Publication date
10-2018
Peer reviewed
Yes
Austrian Fields of Science 2012
Materials physics, Theoretical chemistry, Chemical physics
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/bethesalpeter-correlation-energies-of-atoms-and-molecules(2813fc6f-e481-4411-b2f4-d6f0679a607e).html