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Postprint
DOI: 10.5445/IR/1000086388
Veröffentlicht am 13.11.2018

Bethe–Salpeter correlation energies of atoms and molecules

Holzer, Christof; Gui, Xin; Harding, Michael E.; Kresse, Georg; Helgaker, Trygve; Klopper, Wim

Abstract:
A variety of approaches is 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, the atomization energies of the HEAT 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.


Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Jahr 2018
Sprache Englisch
Identifikator ISSN: 0021-9606, 1089-7690
URN: urn:nbn:de:swb:90-863884
KITopen-ID: 1000086388
HGF-Programm 43.21.04 (POF III, LK 01)
Erschienen in The journal of chemical physics
Band 149
Heft 14
Seiten Art. Nr.: 144106
Vorab online veröffentlicht am 09.10.2018
Schlagworte Correlation energy, adiabatic connection, fluctuation-dissipation theorem, random-phase approx- imation, GW approximation, Bethe-Salpeter equation
Nachgewiesen in Web of Science
Scopus
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