*Path Integral Methods for Simulating Nonadiabatic Charge and Energy
Transfer Dynamics*
*when*: 03/09/16 4:00pm
*where*: MIT Building 4, Room 163
*Prof. Nandini Ananth (Cornell University)*
Simulating inherently quantum mechanical charge and energy transfer
processes in the condensed phase remains an outstanding challenge to
theory. The high computational costs associated with exact quantum dynamic
simulations of large systems necessitate the development of approximate
methods that (i) exhibit low computational cost and near-linear scaling
with system dimensionality; (ii) capture important quantum effects
including tunneling, zero-point energy, and coherence effects; and (iii)
employ a consistent framework to describe transitions between electronic
states and the dynamics of nuclei to accurately capture nonadiabatic
processes. In this talk, we will discuss several well-established,
approximate methods derived from the real- time and imaginary-time path
integral formulations of quantum mechanics. We will explore their regimes
of applicability based on the criteria outlined above. We then introduce a
novel method developed by our group for the direct dynamic simulation of
photo-induced chemical reactions in the condensed phase, Mapping-Variable
Ring Polymer Molecular Dynamics (MV-RPMD). Finally, we will numerically
demonstrate the accuracy and applicability of this method in simulations of
photo-induced excited electronic state dynamics.
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