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Title: A Density Functional Approach to Polarizable Models: A Kim-Gordon-Response Density Interaction Potential for Molecular Simulations

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.2001637· OSTI ID:887266
; ;

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, and a response contribution determined by the instaneous ionic configuration of the system. The method is free from empirical pair-potentials and the parameterization protocol involves only calculations on properly chosen subsystems. They 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.

Research Organization:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
W-7405-ENG-48
OSTI ID:
887266
Report Number(s):
UCRL-JRNL-211208; JCPSA6; TRN: US200618%%30
Journal Information:
Journal of Chemical Physics, Vol. 123; ISSN 0021-9606
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
CHARGE DISTRIBUTION
CONFIGURATION
ELECTRON DENSITY
FUNCTIONALS
HALIDES
HYDROXIDES
LAGRANGIAN FUNCTION
THERMODYNAMIC PROPERTIES