Robust non-adiabatic molecular dynamics for metals and insulators

Details Robust non-adiabatic molecular dynamics for metals and insulators Robust non-adiabatic molecular dynamics for metals and insulators

2007-10-23

arxiv.org/abs/0710.4229v1

J. Chem. Phys. 127, 214104 (2007)

Physics

Condensed Matter

Materials Science

36 pages, 5 figures. Accepted for publication in Journal of Chemical Physics

Scientific paper

10.1063/1.2801537

We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can simulate models of non-adiabatic electronic transitions, and test it against exact integration of the time-dependent Schroedinger equation. Unlike previous formulations of CEID, the accuracy of this scheme depends on a single tunable parameter which sets the level of atomic fluctuations included. The convergence to the exact dynamics by increasing the tunable parameter is demonstrated for a model two level system. This algorithm provides a smooth description of the non-adiabatic electronic transitions which satisfies the kinematic constraints (energy and momentum conservation) and preserves quantum coherence. The applicability of this algorithm to more complex atomic systems is discussed.

Affiliated with

Also associated with

No associations

Rating

Robust non-adiabatic molecular dynamics for metals and insulators does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Robust non-adiabatic molecular dynamics for metals and insulators, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Robust non-adiabatic molecular dynamics for metals and insulators will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-455998