| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394401 | Computational and Theoretical Chemistry | 2013 | 18 Pages |
Abstract
⺠Löwdin transform - inverse Löwdin transform extrapolation of “impure” density matrices. ⺠Scalar measure of the level of impurity of approximate density matrices. ⺠Macromolecular fragment-based quantum chemistry. ⺠One-step Diophantine density matrix purification.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Paul G. Mezey,