Combining linear-scaling DFT with subsystem DFT in born-oppenheimer and ehrenfest molecular dynamics simulations: From molecules to a virus in solution

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Andermatt, Samuel, Cha, J, Schiffmann, Florian ORCID: 0000-0002-1355-8084 and VandeVondele, J (2016) Combining linear-scaling DFT with subsystem DFT in born-oppenheimer and ehrenfest molecular dynamics simulations: From molecules to a virus in solution. Journal of Chemical Theory and Computation, 12 (7). 3214 - 3227. ISSN 1549-9618

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Item type Article
URI https://vuir.vu.edu.au/id/eprint/34017
DOI 10.1021/acs.jctc.6b00398
Official URL http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b003...
Subjects Historical > FOR Classification > 0204 Condensed Matter Physics
Historical > Faculty/School/Research Centre/Department > College of Business
Keywords nanoparticles; carbon nanotubes; density functional theory; eISSN: 1549-9626
Citations in Scopus 47 - View on Scopus
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