2 papers
cond-mat.mtrl-sci2026
Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration
Nikhil Kodali, Gourab Panigrahi, Nishant Gupta +6
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustra…
physics.comp-ph2025
Matrix-free algorithms for fast ab initio calculations on distributed CPU architectures using finite-element discretization
Gourab Panigrahi, Phani Motamarri
Finite-element (FE) discretisations have emerged as a powerful real-space alternative to large-scale Kohn-Sham density functional theory (DFT) calculations, offering systematic con…