Ab initio molecular dynamics using hybrid density functionals

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Guidon, Manuel, Schiffmann, Florian ORCID: 0000-0002-1355-8084, Hutter, J and Vandevondele, J (2008) Ab initio molecular dynamics using hybrid density functionals. Journal of Chemical Physics, 128 (21). ISSN 0021-9606

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Item type Article
URI https://vuir.vu.edu.au/id/eprint/32752
DOI 10.1063/1.2931945
Official URL http://aip.scitation.org/doi/10.1063/1.2931945
Subjects Historical > FOR Classification > 0306 Physical Chemistry (incl. Structural)
Current > Division/Research > Centre of Policy Studies (CoPS)
Keywords molecular dynamics; Hartree–Fock; computational efficiency; Gaussian basis functions; hybrid functionals; liquid simulation
Citations in Scopus 190 - View on Scopus
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