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Implementation of the Bethe−Salpeter equation in the TURBOMOLE program
Author(s) -
Krause Katharina,
Klopper Wim
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24688
Subject(s) - formalism (music) , excited state , bethe–salpeter equation , singlet state , quantum mechanics , physics , art , musical , visual arts , meson
A software update solving the Bethe−Salpeter equation (BSE) is reported for the ESCF module of the TURBOMOLE program for the theoretical description of electronically excited states of atoms and molecules. A resolution‐of‐the‐identity (RI) approximation is used for all two‐electron electron‐repulsion integrals that are required for solving the equation. Symmetry is utilized for the point group D 2h and its subgroups, and the BSE approach can be applied in either a spin‐restricted or a spin‐unrestricted Kohn−Sham formalism. Triplet as well as singlet excited states of closed‐shell atoms and molecules can be treated in the spin‐restricted formalism. As a side product, the present software update also allows for the application of the RI approximation to the Hartree−Fock exchange contribution that occurs when a hybrid functional is used in time‐dependent density‐functional theory. © 2016 Wiley Periodicals, Inc.