Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation

Fuente: arXiv

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Bibliographic Details
Main Authors:	Vijay, Sudarshan, Schlipf, Martin, Miranda, Henrique, Karsai, Ferenc, Kaltak, Merzuk, Marsman, Martijn, Kresse, Georg
Format:	Preprint
Published:	2025
Subjects:	Materials Science Chemical Physics
Online Access:	Acceder al recurso
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Internet

https://arxiv.org/abs/2501.02435