Literature DB >> 29141433

Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe-Salpeter equation.

Christof Holzer1, Wim Klopper1.   

Abstract

A method for calculating intermolecular induction and dispersion energies based on a GW description of the monomers and employing response functions from the Bethe-Salpeter equation is proposed. Calculations on a test set of 10 weakly bound complexes with GW-based symmetry-adapted perturbation theory (GW-SAPT) show an improved performance in comparison with symmetry-adapted perturbation theory based on density-functional theory (DFT-SAPT).

Entities:  

Year:  2017        PMID: 29141433     DOI: 10.1063/1.5007929

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  The GW/BSE Method in Magnetic Fields.

Authors:  Christof Holzer; Ansgar Pausch; Wim Klopper
Journal:  Front Chem       Date:  2021-11-25       Impact factor: 5.221

2.  Assessment of SAPT(DFT) with meta-GGA functionals.

Authors:  Michał Hapka; Marcin Modrzejewski; Grzegorz Chałasiński; Małgorzata M Szczęśniak
Journal:  J Mol Model       Date:  2020-04-15       Impact factor: 1.810

  2 in total

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