Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation

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 present the first derivation and implementation of fully analytic nuclear gradients for the BSE@$G_0{W}_0$ method. Building on recent developments for $G_0{W}_0$ nuclear gradients, we derive analytic nuclear gradients for several BSE@$G_0{W}_0$ variants. We validate our implementation against numerical gradients and compare excited-state geometries and adiabatic excitation energies obtained from different BSE@$G_0{W}_0$ variants with those from state-of-the-art wavefunction methods.

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Cited by in corpus (3)

• Analytic $G_0{W}_0$ gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
• LibppRPA: An Open-Source Library for Particle-Particle Random Phase Approximation
• Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors