Spin-Conserved and Spin-Flip Optical Excitations from the Bethe–Salpeter Equation Formalism

2021/01/31 by Enzo Monino, Pierre-François Loos, Pierre‐François Loos
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Bethe ansatz #Bethe–Salpeter equation #Bound state #Excited state #Formalism (music) #Molecular spectroscopy and chirality #Physics #Quantum electrodynamics #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci #cond-mat.str-el #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1021/acs.jctc.1c00074

published as J. Chem. Theory Comput. 17, 2852 (2021) · 14 pages, 3 figures and 3 tables

arxiv created 2021/02/26 · openalex publication_date 2021/03/16 · arxiv updated 2021/06/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

approximation employed to compute the charged excitations and screened Coulomb potential required for the BSE calculations. Dynamical corrections to the static BSE optical excitations are taken into account via an unrestricted generalization of our recently developed (renormalized) perturbative treatment. The performance of the present spin-flip BSE formalism is illustrated by computing excited-state energies of the beryllium atom, the hydrogen molecule at various bond lengths, and cyclobutadiene in its rectangular and square-planar geometries.

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