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

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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

^*Contact author: sudarshan.vijay@vasp.at; sudarshan.vijay @iitb.ac.in
^†Present address: Department of Chemical Engineering, Indian Institute of Technology Bombay, Powai, Mumbai, Maharashtra 400076, India.
^‡Contact author: georg.kresse@univie.ac.at

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Articles Citing

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

Defects in WS2: Computer Simulation of Size Effects

VASP plugins: linking the Vienna ab-initio Simulation Package with Python

Thermally Robust Room‐Temperature Interlayer Excitons in a Hybrid van der Waals Heterostructure

Interfacial Charge Transfer in Action: In Situ Spectroscopic Observation of Nucleoside-Induced p-type Doping on Monolayer MoS2 for DNA Analysis

Review: beyond the surface—exploring the complexities of 2D materials with density functional theory

Metal Defects in MAPbI3 Perovskites: Uncovering the Roles of Ni, Cu, Ag, and Au

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