Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes

Seung Kyu Min, Federica Agostini, E. K.U. Gross

Research output: Contribution to journalArticlepeer-review

124 Scopus citations

Abstract

We present a novel quantum-classical approach to nonadiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the quasiclassical interpretation of the nuclear wave function, whose phase is related to the classical momentum and whose density is represented in terms of classical trajectories. In this approximation, electronic decoherence is naturally induced as an effect of the coupling to the nuclei and correctly reproduces the expected quantum behavior. Moreover, the splitting of the nuclear wave packet is captured as a consequence of the correct approximation of the time-dependent potential of the theory. This new approach offers a clear improvement over Ehrenfest-like dynamics. The theoretical derivation presented in this Letter is supported by numerical results that are compared to quantum mechanical calculations.

Original languageAmerican English
Article number073001
JournalPhysical Review Letters
Volume115
Issue number7
DOIs
StatePublished - 10 Aug 2015
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2015 American Physical Society.

Fingerprint

Dive into the research topics of 'Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes'. Together they form a unique fingerprint.

Cite this