| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382857 | Chemical Physics Letters | 2012 | 7 Pages |
Abstract
⺠The response of the electronic state to the electrostatic embedding is derived analytically for the energy gradient. ⺠The response terms make the FMO gradient very accurate and efficient. ⺠The speedup of a factor of 5 is observed for the system containing 1590 atoms.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Takeshi Nagata, Dmitri G. Fedorov, Kazuo Kitaura,