Michael J. Bedard-Hearn

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Mixed quantum/classical (MQC) molecular dynamics simulation has become the method of choice for simulating the dynamics of quantum mechanical objects that interact with condensed-phase systems. There(More)
Motivated by recent ultrafast spectroscopic experiments [Martini et al., Science 293, 462 (2001)], which suggest that photoexcited solvated electrons in tetrahydrofuran (THF) can relocalize (that is,(More)
We present a general analytic method for understanding how specific motions of a classical bath influence the dynamics of quantum-mechanical observables in mixed quantum-classical molecular dynamics(More)
The key factors that distinguish algorithms for nonadiabatic mixed quantum/classical (MQC) simulations from each other are how they incorporate quantum decoherence-the fact that classical nuclei must(More)