Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential
Chemical Physics
2015-06-12 v1 Materials Science
Other Condensed Matter
Abstract
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a range of non-equilibrium dynamical situations relevant for modeling of photo-chemical/physical processes: field-free evolution of a non-stationary state, resonant local excitation, resonant complete charge-transfer, and evolution under an arbitrary field. Lack of these steps in usual approximations yield inaccurate dynamics, for example predicting faster dynamics and incomplete charge transfer.
Keywords
Cite
@article{arxiv.1211.2012,
title = {Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential},
author = {Peter Elliott and Johanna I. Fuks and Angel Rubio and Neepa T. Maitra},
journal= {arXiv preprint arXiv:1211.2012},
year = {2015}
}