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arXiv · 2405.12306

GW with hybrid functionals for large molecular systems

Tucker Allen·Minh Nguyen·Daniel Neuhauser
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Abstract

A low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stochastic GW quasiparticle energy calculations. Generalized Kohn-Sham molecular orbitals and energies, rather than those of a local-DFT calculation, are used for building the Green's function and effective Coulomb interaction. The use of an optimally tuned hybrid diminishes the starting point dependency in one-shot stochastic GW, effectively avoiding the need for self-consistent GW iterations.

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Tucker Allen, Minh Nguyen, Daniel Neuhauser. 2024-05-20. GW with hybrid functionals for large molecular systems. https://doi.org/10.1063/5.0219839

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