A scalable O(N) algorithm for large-scale parallel first-principles molecular dynamics simulations

DOI10.1137/140956476MaRDI QIDQ6486779zbMATH OpenOpenAlexFDO

Authors D. Osei-Kuffuor, Jean-Luc Fattebert

Publication date 17 November 2014

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1137/140956476

zbMATH Keywords

density functional theoryGram matrix inverselarge scale molecular dynamicslinear scaling algorithmsparallel approximate inverse

Mathematics Subject Classification ID

Direct numerical methods for linear systems and matrix inversion (65F05) Computational methods for sparse matrices (65F50) Parallel numerical computation (65Y05) Approximation algorithms (68W25) Parallel algorithms in computer science (68W10) Distributed algorithms (68W15) Applications to the sciences (65Z05)

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