Merging bond-order potentials with charge equilibration.

Abstract

A method is presented for extending any bond-order potential (BOP) to include charge transfer between atoms through a modification of the split-charge equilibration (SQE) formalism. Variable limits on the maximum allowed charge transfer between atomic pairs are defined by mapping bond order to an amount of shared charge in each bond. Charge transfer is… (More)
DOI: 10.1063/1.3271798

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Cite this paper

@article{Mikulski2009MergingBP, title={Merging bond-order potentials with charge equilibration.}, author={Paul T. Mikulski and Marlene Knippenberg and Judith A. Harrison}, journal={The Journal of chemical physics}, year={2009}, volume={131 24}, pages={241105} }