Parallel aspects of quantum molecular dynamics simulations of liquids

DOI10.1016/S0010-4655(00)00082-5zbMath1002.81573OpenAlexW1973043410WikidataQ126629875 ScholiaQ126629875MaRDI QIDQ1578163

Fredrik Hedman, Aatto Laaksonen

Publication date: 19 January 2003

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

Full work available at URL: https://doi.org/10.1016/s0010-4655(00)00082-5

zbMATH Keywords

parallel computingelectronic structure calculationsliquid waterab initio Hartree-Fock levelBorn-Oppenheimer quantum molecular dynamicselectron correlation correctionslinear scaling methods

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of liquids (82D15) Molecular physics (81V55)

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