New potential model for molecular dynamic simulation of liquid HE I-Parameter optimization for charge equilibration method

In order to build a complete potential model to perform classical molecular dynamic simulations of liquid HF, a new optimization method is proposed to obtain transferable parameters for charge equilibration method on the basis of ab initio reference data. The optimized parameters (the electronegativ...

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Bibliographic Details
Published in:Molecular simulation 2005-08, Vol.31 (10), p.705-713
Main Authors: Bourasseau, E, Maillet, J B, Mondelain, L, Anglade, P-M
Format: Article
Language:English
Online Access:Get full text
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Summary:In order to build a complete potential model to perform classical molecular dynamic simulations of liquid HF, a new optimization method is proposed to obtain transferable parameters for charge equilibration method on the basis of ab initio reference data. The optimized parameters (the electronegativity X and the Slater orbital exponent zeta for H and F atoms) appear to be able to reproduce the variations of the electrostatic potential calculated from an ab initio method in a liquid phase of HF molecules for different thermodynamic conditions. It is concluded that the proposed method is general, precise and efficient to obtain transferable and realistic parameters.
ISSN:0892-7022