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.
|Titolo:||Quantum dynamics of electronic transitions with Gauss-Hermite wave packets|
|Data di pubblicazione:||2016|
|Appare nelle tipologie:||1.1.1 Articolo su rivista con DOI|