We extend the ring polymer molecular dynamics (RPMD) method to directly include nonadiabatic effects, thereby alleviating the shortcomings associated with improper quantization of electronic states in RPMD. The new method, which we term RPMD with electronic states (ES-RPMD), allows for facile simulation of systems with coupled electronic and nuclear degrees of freedom. Direct simulation of quantum-mechanical systems with isomorphic path-integral-based methods allows investigation of quantum-mechanical processes in large, complex systems. These methods bridge the time- and length-scale separations that make such problems challenging for existing classical molecular dynamics and ab-initio approaches.

Direct simulation of nonadiabatic systems with ring polymer molecular dynamics

243rd National Meeting (2012)

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