A new methodology based on the superposition of time-dependent Gauss-Hermite wave packets is developed to describe the wave function of a system in which several interacting electronic states are coupled to a bath of harmonic oscillators. The equations of motion for the wave function parameters are obtained by employing the Dirac-Frenkel time-dependent variational principle. The methodology is applied to study the quantum dynamical behaviour of model systems with two interacting electronic states characterized by a relatively large reorganization energy and a range of energy biases. The favourable scaling properties make it a promising tool for the study of the dynamics of chemico-physical processes in molecular systems.

Quantum dynamics of electronic transitions with Gauss-Hermite wave packets

BORRELLI, Raffaele;PELUSO, Andrea
2016-01-01

Abstract

A new methodology based on the superposition of time-dependent Gauss-Hermite wave packets is developed to describe the wave function of a system in which several interacting electronic states are coupled to a bath of harmonic oscillators. The equations of motion for the wave function parameters are obtained by employing the Dirac-Frenkel time-dependent variational principle. The methodology is applied to study the quantum dynamical behaviour of model systems with two interacting electronic states characterized by a relatively large reorganization energy and a range of energy biases. The favourable scaling properties make it a promising tool for the study of the dynamics of chemico-physical processes in molecular systems.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11386/4680976
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