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Author

Sudarshan Vijay

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Jul 2026

opt-DDAP: Optimizable Density-Derived Atomic Point Charges via Automatic Differentiation.

Interatomic potentials which accurately describe long-range electrostatics require atom-centered charges. One such method to determine these atom-centered charges from density functional theory (DFT) calculations is the density-derived atomic point (DDAP) charge method. DDAP fits atom-centered Gaussians to the ground-s...

M. H, Sudarshan Vijay · 0 citations
Preprint Jul 2026

VASP Plugins: Linking the Vienna ab-initio Simulation Package with Python

A Python plugin infrastructure for the Vienna ab-initio Simulation Package (VASP) that combines computational efficiency with the flexibility of high-level scripting and effectively bridges the gap between high-performance electronic structure routines and the widespread scientific Python ecosystem.

Sudarshan Vijay, M. Marsman, Georg Kresse et al. · 0 citations

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