Quantum dynamics of electronic transitions with Gauss-Hermite wave packets.


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.

DOI: 10.1063/1.4943538

Cite this paper

@article{Borrelli2016QuantumDO, title={Quantum dynamics of electronic transitions with Gauss-Hermite wave packets.}, author={Raffaele Borrelli and Andrea Peluso}, journal={The Journal of chemical physics}, year={2016}, volume={144 11}, pages={114102} }