We present a general semi-classical implementation of the mapping Hamiltonian formulation of electronically non-adiabatic dynamics. The approach is based on a stationary phase approximation to the mapping Hamiltonian propagator. We demonstrate the accuracy of the approach in model applications to quite general coupled potentials representing the non-adiabatic problem. © 2001 Elsevier Science B.V.
Semi-classical implementation of mapping Hamiltonian methods for general non-adiabatic problems / Bonella, Sara; D. F., Coker. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - 268:1-3(2001), pp. 189-200. [10.1016/s0301-0104(01)00329-9]
Semi-classical implementation of mapping Hamiltonian methods for general non-adiabatic problems
BONELLA, SARA;
2001
Abstract
We present a general semi-classical implementation of the mapping Hamiltonian formulation of electronically non-adiabatic dynamics. The approach is based on a stationary phase approximation to the mapping Hamiltonian propagator. We demonstrate the accuracy of the approach in model applications to quite general coupled potentials representing the non-adiabatic problem. © 2001 Elsevier Science B.V.File allegati a questo prodotto
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