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Ab initio molecular dynamics using hybrid density functionals

Guidon, M, 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
Uncontrolled Keywords: molecular dynamics; Hartree–Fock; computational efficiency; Gaussian basis functions; hybrid functionals; liquid simulation
Subjects: Current > FOR Classification > 0306 Physical Chemistry (incl. Structural)
Current > Division/Research > Centre of Policy Studies (CoPS)
Depositing User: Symplectic Elements
Date Deposited: 15 Mar 2017 01:09
Last Modified: 15 Mar 2017 01:09
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Citations in Scopus: 151 - View on Scopus

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