A Scalable $O(N)$ Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

DOI10.1137/140956476zbMath1304.82007MaRDI QIDQ2930032

Daniel 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 theory; Gram matrix inverse; large scale molecular dynamics; linear scaling algorithms; parallel approximate inverse

Mathematics Subject Classification ID

65F50: Computational methods for sparse matrices

68W10: Parallel algorithms in computer science

65Y05: Parallel numerical computation

65Z05: Applications to the sciences

68W25: Approximation algorithms

65F05: Direct numerical methods for linear systems and matrix inversion

68W15: Distributed algorithms

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