English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

MPS-Authors
/persons/resource/persons222317

Sato,  S.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;
Nano-Bio Spectroscopy Group, Universidad del País Vasco;

Fulltext (public)

PhysRevB.97.134308.pdf
(Publisher version), 403KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Sato, S., Kelly, A., & Rubio, A. (2018). Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics. Physical Review B, 97(13): 134308. doi:10.1103/PhysRevB.97.134308.


Cite as: http://hdl.handle.net/21.11116/0000-0001-A7B6-5
Abstract
We introduce a simple ansatz for the wave function of a many-body system based on coupled forward and backward propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in electron-phonon systems. The time evolution of the system is obtained from the Euler-Lagrange variational principle, and we show that this ansatz yields Ehrenfest mean-field theory in the limit that the forward and backward trajectories are orthogonal, and in the limit that they coalesce. We investigate accuracy and performance of this method by simulating electronic relaxation in the spin-boson model and the Holstein model. Although this method involves only pairs of semiclassical trajectories, it shows a substantial improvement over mean-field theory, capturing quantum coherence of nuclear dynamics as well as electron-nuclear correlations. This improvement is particularly evident in nonadiabatic systems, where the accuracy of this coupled trajectory method extends well beyond the perturbative electron-phonon coupling regime. This approach thus provides an attractive route forward to the ab initio description of relaxation processes, such as thermalization, in condensed phase systems.