Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-3164
Iannuzzi, M; Kirchner, B; Hutter, J (2006). Density functional embedding for molecular systems. Chemical Physics Letters, 421(1-3):16-20.
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We introduce a density functional based embedding method for the study of molecular systems in condensed phase. Molecular subunits are treated using a standard Kohn-Sham method together with an embedding potential derived from orbital-free density functional theory, by using kinetic energy functionals. The method leads to a linear scaling electronic structure approach that maps naturally onto massively parallel computers. The application of the method for a molecular dynamics simulation of water at ambient conditions results in a liquid with unstructured second solvation shell.
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|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Dewey Decimal Classification:||540 Chemistry|
|Deposited On:||26 Mar 2009 07:26|
|Last Modified:||05 Apr 2016 12:26|
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