| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382328 | Chemical Physics Letters | 2012 | 5 Pages |
Abstract
⺠We introduce a new approach to compute directly the electric current in Born-Oppenheimer molecular dynamics. ⺠The method is quite efficient since it does not require computing Born effective charges. ⺠The method is free from the indeterminacy inherent in the macroscopic polarization of crystals. ⺠Numerical tests show excellent agreement between the new approach and existing methods.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Tao Sun, Renata M. Wentzcovitch,