| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394395 | Computational and Theoretical Chemistry | 2013 | 6 Pages |
Abstract
⺠Pair density functional theory is regarded as one of the reduced density matrix theories. ⺠An efficient method to extend the search region of pair densities is proposed. ⺠Additional heavy calculation tasks are not needed. ⺠Resultant pair densities substantially reduce the errors of various energy functionals. ⺠The spatial shape of the exchange-correlation hole is also improved well.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Masahiko Higuchi, Katsuhiko Higuchi,