User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866917379570663424 |
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| author | Mattoso, Samuel Yang, Jing Deißenbeck, Florian Abdelkawy, Ahmed Freysoldt, Christoph Wipperman, Stefan Todorova, Mira Neugebauer, Jörg |
| author_facet | Mattoso, Samuel Yang, Jing Deißenbeck, Florian Abdelkawy, Ahmed Freysoldt, Christoph Wipperman, Stefan Todorova, Mira Neugebauer, Jörg |
| contents | Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of materials under applied bias. However, applying user-defined electrostatic potentials in DFT is nontrivial and often requires direct modification to the specific DFT code. In this work, we present an implementation for supercell DFT calculations under arbitrary electric fields and discuss the required corrections to the energies and forces. The implementation is realized through the recently released VASP-Python interface, enabling the application of user-defined fields directly within the standard VASP software and providing great flexibility and control. We demonstrate the application of this approach with diverse case studies, including molecular adsorption on electrified surfaces, field ion microscopy, electrochemical solid-water interfaces, and implicit solvent models. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_23328 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces Mattoso, Samuel Yang, Jing Deißenbeck, Florian Abdelkawy, Ahmed Freysoldt, Christoph Wipperman, Stefan Todorova, Mira Neugebauer, Jörg Materials Science Introducing electric fields into density functional theory (DFT) calculations is essential for understanding electrochemical processes, interfacial phenomena, and the behavior of materials under applied bias. However, applying user-defined electrostatic potentials in DFT is nontrivial and often requires direct modification to the specific DFT code. In this work, we present an implementation for supercell DFT calculations under arbitrary electric fields and discuss the required corrections to the energies and forces. The implementation is realized through the recently released VASP-Python interface, enabling the application of user-defined fields directly within the standard VASP software and providing great flexibility and control. We demonstrate the application of this approach with diverse case studies, including molecular adsorption on electrified surfaces, field ion microscopy, electrochemical solid-water interfaces, and implicit solvent models. |
| title | User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.23328 |