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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-3171

Tabacchi, G; Hutter, J; Mundy, C J (2005). A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations. Journal of Chemical Physics, 123(7):074108.

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Abstract

A combined linear-response-frozen electron-density model has been implemented in a molecular-dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory [J. Chem. Phys. 56, 3122 (1972); J. Chem. Phys. 60, 1842 (1974)] and a response contribution determined by the instantaneous ionic configuration of the system. The method is free from empirical pair potentials and the parametrization protocol involves only calculations on properly chosen subsystems. We apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparable to Kohn-Sham density-functional calculations.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Language:English
Date:2005
Deposited On:26 Mar 2009 08:31
Last Modified:05 Jun 2014 13:51
Publisher:American Institute of Physics
ISSN:0021-9606
Publisher DOI:10.1063/1.2001637

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