Matrix-free algorithms for fast \textit{ab initio} calculations on distributed CPU architectures using finite-element discretization

DOI10.1016/J.CPC.2026.110397MaRDI QIDQ7410374zbMATH OpenFDO

Authors Gourab Panigrahi, P. Motamarri

Publication date 2026

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/J.CPC.2026.110397

zbMATH Keywords

finite-element methodsKohn-Sham density functional theorymatrix-free methodsscalable finite-element algorithms for current and emergent CPU architectures

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30)

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