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Density functional embedding for molecular systems


Iannuzzi, M; Kirchner, B; Hutter, J (2006). Density functional embedding for molecular systems. Chemical Physics Letters, 421(1-3):16-20.

Abstract

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.

Abstract

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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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2006
Deposited On:26 Mar 2009 07:26
Last Modified:05 Apr 2016 12:26
Publisher:Elsevier
ISSN:0009-2614
Funders:Forschungskredit UZH
Publisher DOI:https://doi.org/10.1016/j.cplett.2005.08.155

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