Implementation of the Bethe−Salpeter equation in the TURBOMOLE program
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DOI: 10.1002/jcc.24688
Abstract: 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… read more here.
Keywords: equation; salpeter equation; bethe salpeter; turbomole program ... See more keywords
Time-Resolved Excited-State Analysis of Molecular Electron Dynamics by TDDFT and Bethe–Salpeter Equation Formalisms
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00211
Abstract: In this work, a theoretical and computational set of tools to study and analyze time-resolved electron dynamics in molecules, under the influence of one or more external pulses, is presented. By coupling electronic-structure methods with… read more here.
Keywords: electron dynamics; time; time resolved; bethe salpeter ... See more keywords
NMR Coupling Constants Based on the Bethe-Salpeter Equation in the GW Approximation.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00999
Abstract: We present the first steps to extend the Green's function GW method and the Bethe-Salpeter equation (BSE) to molecular response properties such as nuclear magnetic resonance (NMR) indirect spin-spin coupling constants. We discuss both a… read more here.
Keywords: coupling constants; bethe salpeter; approximation; salpeter equation ... See more keywords
The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges.
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DOI: 10.1039/c7cs00049a
Abstract: We review the many-body Green's function Bethe-Salpeter equation (BSE) formalism that is rapidly gaining importance for the study of the optical properties of molecular organic systems. We emphasize in particular its similarities and differences with… read more here.
Keywords: chemistry; chemistry relations; bethe salpeter; salpeter equation ... See more keywords
Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation
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DOI: 10.1080/00268976.2020.1755064
Abstract: A damped-response formalism in the GW approximation to the Bethe–Salpeter equation (BSE) is presented and implemented. It is based on a quasirelativistic two-component (2c) approach that includes scalar-relativistic and spin–orbit effects derived from the one-electron… read more here.
Keywords: quasirelativistic two; response; damped response; bethe salpeter ... See more keywords
Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.235206
Abstract: The influence of excitonic and local-field effects on the second-harmonic-generation spectrum of zinc-blende ZnS, ZnSe, and ZnTe is studied from first principles using the Bethe-Salpeter equation. The calculations are based on the theory of R.… read more here.
Keywords: second harmonic; harmonic generation; salpeter equation; bethe salpeter ... See more keywords
Double k-Grid Method for Solving the Bethe-Salpeter Equation via Lanczos Approaches
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2021.763946
Abstract: Convergence with respect to the size of the k-points sampling grid of the Brillouin zone is the main bottleneck in the calculation of optical spectra of periodic crystals via the Bethe-Salpeter equation (BSE). We tackle… read more here.
Keywords: bethe salpeter; salpeter equation; double grid; method ... See more keywords