Fully analytic G$_0$W$_0$ nuclear gradients

Johannes Tölle

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arXiv · 2412.17085

Fully analytic G$_0$W$_0$ nuclear gradients

Johannes Tölle

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Abstract

In this letter, we present the first fully analytic derivation and implementation of nuclear gradients for the G$_0$W$_0$ method. For this, we leverage the recently established connection between the G$_0$W$_0$ 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 G$_0$W$_0$, we examine the effect of the Tamm--Dancoff approximation for evaluating the screened Coulomb interaction. Finally, we compare G$_0$W$_0$ adiabatic ionization potential and electron affinities to wavefunction-based electronic structure methods, and experimental values.

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Johannes Tölle. 2024-12-22. Fully analytic G$_0$W$_0$ nuclear gradients. https://arxiv.org/abs/2412.17085

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