Research Activities > Programs > Quantum-Classical Modeling of Chemical Phenomena

Quantum-Classical Modeling of Chemical Phenomena

CSIC Building (#406), Seminar Room 4122.

MP/SOFT studies of quantum reaction dynamics

Victor Batista

Yale University

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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