Electron Correlation via Frozen Gaussian Dynamics
Chemical Physics
2015-05-30 v1 Materials Science
Other Condensed Matter
Abstract
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under non-perturbative electric fields, as well as the excitation spectrum. The results show that a recently proposed method that combines exact-exchange with semiclassical correlation to propagate the one-body density-matrix holds promise for electron dynamics in many situations that either wavefunction or density-functional methods have difficulty describing. The results also however point out challenges in such a method that need to be addressed before it can become widely applicable.
Cite
@article{arxiv.1108.2034,
title = {Electron Correlation via Frozen Gaussian Dynamics},
author = {Peter Elliott and Neepa T. Maitra},
journal= {arXiv preprint arXiv:1108.2034},
year = {2015}
}