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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…
cond-mat.mtrl-sci2025
Real-space methods for ab initio modelling of surfaces and interfaces under external potential bias
Kartick Ramakrishnan, Gopalakrishnan Sai Gautam, Phani Motamarri
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that…