Fully analytic G₀W₀ nuclear gradients

2024/12/22 by Johannes Tölle, Tölle, Johannes · 5 citations
Medicine · Physics and Astronomy · #Medical Imaging Techniques and Applications #Black Holes and Theoretical Physics #Particle physics theoretical and experimental studies

paper · pdf · doi:10.48550/arxiv.2412.17085

Abstract

In this letter, we present the first fully analytic derivation and implementation of nuclear gradients for the G₀W₀ method. For this, we leverage the recently established connection between the G₀W₀ approach and equation-of-motion unitary coupled-cluster theory for charged excitations [J. Chem. Phys. 158, 124123 (2023)]. Analytic gradients are obtained through the Lagrangian technique and are implemented and validated by comparison with finite-difference calculations. For G₀W₀, we examine the effect of the Tamm--Dancoff approximation for evaluating the screened Coulomb interaction. Finally, we compare G₀W₀ adiabatic ionization potential and electron affinities to wavefunction-based electronic structure methods, and experimental values.

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