SKM 2023 – scientific programme
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O: Fachverband Oberflächenphysik
O 35: Focus Session: Frontiers of Electronic-Structure Theory III (joint session O/HL)
O 35.7: Talk
Tuesday, March 28, 2023, 12:30–12:45, TRE Ma
Separable Resolution-of-Identity in an all-electron numeric atom-centered basis set framework — •Francisco Delesma1, Dorothea Golze2, and Patrick Rinke1 — 1Department of Applied Physics, Aalto University, Espoo, Finland — 2Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, Dresden, Germany
The resolution-of-identity (RI) is a common way in quantum chemistry and computational materials science to reduce the computational cost of two-electron Coulomb integrals, another central entity in computational quantum mechanics. In 2019, Duchemin and Blase proposed the separable-RI approach [1], which preserves the accuracy of the standard, global RI method with the Coulomb metric (RI-V) and permits the formulation of cubic-scaling random-phase approximation (RPA) and Green’s function based GW approaches.
In this work, we present the first implementation of the separable-RI in an all-electron numeric atom-centered orbital framework. Separable-RI is implemented in the FHI-aims code [2] and optimized for massively parallel execution. We extend the separable-RI framework beyond the original Hartree-Fock (HF) and GW implementations of Duchemin and Blase to MP2 and RPA, SOSEX and CCSD. Our separable-RI total energies and GW quasiparticle energies for the Thiel test set of small organic molecules reproduce the exact two-electron Coulomb integral calculations within 1 meV or better.
[1] I. Duchemin and X. Blase, J. Chem. Phys. 150, 174120 (2019)
[2] V. Blum, et al, Comput. Phys. Commun. 180, 2175, (2009)