Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 31: Computational Materials Modelling: Physics of Ensembles 2
MM 31.1: Vortrag
Donnerstag, 8. September 2022, 11:45–12:00, H44
Making low-scaling GW accurate — •Jan Wilhelm1 and Dorothea Golze2 — 1Institute of Theoretical Physics, University of Regensburg — 2Faculty of Chemistry and Food Chemistry, TU Dresden
In standard GW implementations, the computational cost is growing as O(N4) in the system size N, which prohibits their application to many systems of interest. I present a GW algorithm in a Gaussian-type basis with a computational cost that scales with N2 to N3. It will be shown that large minimax grids and resolution of the identity with the truncated Coulomb metric improve the accuracy of the low-scaling GW algorithm to < 0.01 eV for the GW100 test set. Large-scale applications of low-scaling GW will be discussed.