The journal of physical chemistry letters
Fully Analytic Nuclear Gradients for the Bethe-Salpeter Equation.
Johannes Tölle, Marios-Petros Kitsaras, Pierre-François Loos
Published: 202510.1021/acs.jpclett.5c02219
Abstract
The Bethe-Salpeter equation (BSE) formalism, combined with the GW approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting optical excitations in molecules. In this Letter, we prese…
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