Parts | Days | Selection | Search | Updates | Downloads | Help
O: Fachverband Oberflächenphysik
O 13: Solid-liquid interfaces: Reactions and electrochemistry I
O 13.3: Talk
Monday, March 9, 2026, 15:30–15:45, TRE/PHYS
Customizable Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces — •Samuel Mattoso1, Jing Yang1, Florian Florian Deißenbeck1, Ahmed Abdelkawy1, Christoph Freysoldt1, Stefan Wippermann1,2, Mira Todorova1, and Jörg Neugebauer Jörg Neugebauer1 — 1Max Planck Institute for Sustainable Materials, Max-Planck-Straße 1, 40237 Düsseldorf, Germany — 2Philipps-Universität Marburg, Renthof 5, 35032 Marburg, Germany
Electric fields drive reactions, reshape surfaces, guide protein folding and dictate selectivity in chemistry and materials science. While Density Functional Theory (DFT) is a standard tool for modelling such phenomena, introducing user-defined customizable electrostatic potentials usually requires invasive code modifications and deep coding expertise. We will present a lightweight, Python-based implementation that allows adding external electric fields to supercell DFT calculations via a new VASP-Python interface. We outline the necessary energy- and force-corrections, describe the computational setup, and provide a streamlined workflow that works entirely within VASP without altering the source code. The method's versatility is demonstrated on several case studies: molecular adsorption on charged surfaces, field-ion microscopy, electrochemical solid-water interfaces, and implicit solvent models. This approach offers a simple, flexible route for researchers to incorporate external fields into DFT simulations, enabling exploration of field-dependent phenomena across chemistry and materials science.
Keywords: DFT; Electric Field; Adsorption; Interface