Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory

DOI10.1016/j.cpc.2005.01.005zbMath1196.82030OpenAlexW2134266318MaRDI QIDQ709701

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, Fuyuki Shimojo

Publication date: 18 October 2010

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2005.01.005

zbMATH Keywords

parallel computingdensity functional theorymolecular dynamicslinear scaling algorithm

Mathematics Subject Classification ID

Related Items (3)

Alternating Anderson-Richardson method: an efficient alternative to preconditioned Krylov methods for large, sparse linear systems ⋮ An Adaptive Multiscale Approach for Electronic Structure Methods ⋮ Numerical methods for Kohn–Sham density functional theory

Cites Work

• A fast algorithm for particle simulations
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