| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374660 | Chemical Physics | 2011 | 9 Pages |
Abstract
⺠Time dependent density functional theory for open systems out of equilibrium. ⺠Presented method leads to performance gain of one order of magnitude. ⺠Absence of a steady state is possible but not observed in simulations. ⺠Accuracy of new method comparable to first principles methods.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Y. Wang, C.-Y. Yam, Th. Frauenheim, G.H. Chen, T.A. Niehaus,