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O: Fachverband Oberflächenphysik
O 27: Solid-Liquid Interfaces: Reactions and Electrochemistry I
O 27.9: Vortrag
Dienstag, 18. März 2025, 12:45–13:00, H4
Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation — •Sudarshan Vijay1, Martin Schlipf1, Henrique Miranda1, Ferenc Karsai1, Martijn Marsman1, and Georg Kresse1,2 — 1VASP Software GmbH, Berggasse 21, 1090 Vienna, Austria — 2Faculty of Physics and Center for Computational Materials Science, University of Vienna, Kolingasse 14-16, A-1090 Vienna, Austria
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis. Periodic DFT implementations such as the Vienna ab-initio Simulation Package (VASP) compute the electrostatic potential under 3D periodic boundary conditions, which necessitates charge neutrality. In this work, I will discuss our recent implementation of 0D and 2D periodic boundary conditions. Unlike 3D boundary conditions, our implementation allows for calculations of charged molecules and surfaces. We implement these boundary conditions using the Coulomb kernel truncation method. We compute the electrostatic potential under 0D and 2D boundary conditions by selectively subtracting unwanted long range interactions from the potential under 3D boundary conditions, removing the need for performing any Fourier transforms in padded supercells. To illustrate the computational efficiency of our method, we perform large supercell calculations of the formation energy of a charged chlorine defect on an NaCl(001) surface and perform long time-scale molecular dynamics simulations on an Au(211) | water electrode-electrolyte interface.
Keywords: charged periodic density functional theory methods; interfaces; constant potential methods; coulomb truncation; monopoles and dipoles