Berlin 2024 – scientific programme
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O: Fachverband Oberflächenphysik
O 82: Electronic Structure Theory I
O 82.2: Talk
Thursday, March 21, 2024, 10:45–11:00, MA 043
Efficient but accurate approximation to the exact exchange in hybrid density functionals — •Sebastian Kokott1,2, Volker Blum3, and Matthias Scheffler1 — 1The NOMAD Laboratory at the FHI of the Max Planck Society and IRIS-Adlershof of the Humboldt Universität zu Berlin, Germany — 2Molecular Simulations from First Principles e.V., Berlin, Germany — 3Thomas Lord Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, USA
We introduce a computationally efficient screening for the Coulomb potential of the exact exchange terms in hybrid density functionals. The proposed approach approximates the long-range exact exchange contributions and noticeably speeds up its numerical evaluation. The method is implemented in the all-electron electronic structure code FHI-aims. We test and demonstrate the approach for prototypical semiconductors and organic crystals using the PBE0 functional. The results show that the accuracy is affected only little, but computational costs for dense materials are reduced significantly. Further, we explore how this methods enables large-scale hybrid DFT simulations.
Keywords: Density Functional Theory; Hybrid Density Functionals