3 papers
cond-mat.mtrl-sci2026
VASP Plugins: Linking the Vienna ab-initio Simulation Package with Python
Sudarshan Vijay, Martijn Marsman, Georg Kresse +1
Implementing novel features and experimental algorithms into widely adopted density functional theory (DFT) codes is frequently hindered by complex legacy architectures and the use…
cond-mat.mtrl-sci2026
opt-DDAP: Optimisable density-derived atomic point charges via automatic differentiation
Mohith H., Sudarshan Vijay
Interatomic potentials which accurately describe long-range electrostatics require atom-centred charges. One such method to determine these atom-centred charges from density functi…
cond-mat.mtrl-sci2025
Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
Sudarshan Vijay, Martin Schlipf, Henrique Miranda +4
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials s…