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Quantum-Classical Modeling of Chemical Phenomena
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Quantum-Classical Modeling of Chemical Phenomena
CSIC Building (#406),
Seminar Room 4122.
Directions: home.cscamm.umd.edu/directions
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MP/SOFT studies of quantum reaction dynamics
Victor Batista
Yale University
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Abstract: Numerically exact simulations of excited-state nonadiabatic quantum dynamics in polyatomic chromophores are particularly challenging since they require solving the multichannel time-dependent Schrodinger equation describing nuclear wavepackets evolving on electronically coupled potential energy surfaces. This talk presents an overview of the matching-pursuit/split-operator-Fourier-transform (MP/SOFT) method as a general methodology for simulations of nonadiabatic quantum dynamics and several applications to simulations of complex (nonintegrable) quantum dynamics in multidimensional systems.
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