Potentials and Algorithms for Incorporating Polarizability in Computer Simulations
Potentials and Algorithms for Incorporating Polarizability in Computer Simulations
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DOI：
10.1002/0471433519.ch3
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发表时间：
2003-02
期刊：
影响因子：
--
通讯作者：
S. Rick;S. Stuart
中科院分区：
文献类型：
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作者：
S. Rick;S. Stuart
Polarization refers to the redistribution of a particle’s electron density due to an electric field. In terms of molecular interactions, polarization leads to nonadditivity, since a molecule polarized by another molecule will interact differently with a third molecule than it would if it were not polarized. The change in the electron density can be characterized by changes in the monopole charges, dipole moments, or higher order moments. Methods for treating polarizability in molecular dynamics or Monte Carlo simulations achieve this goal through inducible dipole moments (the polarizable point dipole and shell models) or through fluctuating charges (the electronegativity equalization and semiempirical models). This chapter describes these models, with a focus on those methods that have been developed for molecular dynamics and Monte
