The feasibility and accuracy of a variational many-body expansion theory (J. Gao and Y. Wang J. Chem. Phys. 2012, 136 , 071101) in ab initio molecular dynamics simulation of condensed phase systems will be presented. VMB is a fragment-based electronic structure method. It differs from other fragmental molecular orbital approaches in two ways; (1) the wave functions and charge densities both for the monomer and dimer fragment systems are variationally optimized, and (2) the mutual polarization among all fragments are explicitly accounted for. Consequently, standard analytic gradient techniques can be directly used, allowing the method to be efficiently used in MD simulations of condensed phase systems.

Variational many-body expansion theory as a practical tool for ab initio molecular dynamics simulations

244th National Meeting (2012)

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