3 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-ph2026
Residual-based Chebyshev filtered subspace iteration for sparse Hermitian eigenvalue problems tolerant to inexact matrix-vector products
Nikhil Kodali, Kartick Ramakrishnan, Phani Motamarri
Chebyshev Filtered Subspace Iteration (ChFSI) is widely used for computing a small subset of extremal eigenpairs from large matrices, particularly when the eigenpairs must be compu…
cond-mat.mtrl-sci2024
Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
Nikhil Kodali, Phani Motamarri
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and s…