SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 85: Electronic Structure of Surfaces II

O 85.10: Vortrag

Donnerstag, 30. März 2023, 17:15–17:30, REC C 213

Coulomb potential truncation in hybrid calculations — •Kristians Kacars and Andris Gulans — University of Latvia

Solving Poisson’s equation is a fundamentally important part of electronic structure calculations. The long-range character of the Coulomb potential makes this task non-trivial in a range of applications. It leads to diverging Fock exchange and spurious interactions of periodic images of low-dimensional systems in supercell calculations. We address this problem in the context of linearized augmented plane waves(LAPW), considering two different approaches to extending Weinert’s method. In the first of them, we employ a wavelet-based Poisson equation solver from the psolver library. In the second one, we use Coulomb potential truncation schemes. Both approaches are implemented and tested in the LAPW code exciting. We apply and compare these methods for bulk materials and low-dimensional systems in calculations with local and hybrid functionals.