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arXiv · 2404.06415

Quasi-Particle Self-Consistent $GW$ for Molecules

F. Kaplan·M. E. Harding·C. Seiler·F. Weigend·F. Evers·M. J. van Setten
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Abstract

We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.

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F. Kaplan, M. E. Harding, C. Seiler, F. Weigend, F. Evers, M. J. van Setten. 2024-04-09. Quasi-Particle Self-Consistent $GW$ for Molecules. https://doi.org/10.1021/acs.jctc.5b01238%2010.1021%2Facs.jctc.5b01238

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