Iterative fluctuation charge model: A new variable charge molecular dynamics method

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Abstract

In molecular simulations, calculation of environmentally dependent atomic charges is still a demanding task. Empirical and semiempirical methods have been proposed and applied to a wide range of problems with different success. In this paper, a new scheme based on the concept of electronegativity equalization is presented and its advantages over several other methods are discussed. This method is an extension of the fluctuation charge model [S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994)]. By allowing multiple electronic iterations at each nuclear step, the condition of electronegativity equalization can be satisfied to a selected precision. Molecular dynamics simulations using this new method, as well as several other methods, are performed on α quartz. Analysis of the simulated results shows that it is advantageous to use the iterative fluctuation charge model in several different situations. © 2006 American Institute of Physics.

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Ma, Y., & Garofalini, S. H. (2006). Iterative fluctuation charge model: A new variable charge molecular dynamics method. Journal of Chemical Physics, 124(23). https://doi.org/10.1063/1.2206578

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