Das, K. K. ; Khan, Priyotosh ; Bhattacharyya, S. P. (1985) On the direct determination of constrained pure state one-electron density matrices: part I. a new theoretical model for closed-shell systems Pramana - Journal of Physics, 25 (3). pp. 281-290. ISSN 0304-4289
![[img]](https://repository.ias.ac.in/style/images/fileicons/application_pdf.png)
|
PDF
- Publisher Version
807kB |
Official URL: http://www.ias.ac.in/j_archive/pramana/25/3/281-29...
Related URL: http://dx.doi.org/10.1007/BF02847672
Abstract
A new method based on the penalty-function way of satisfying equality constraints is proposed for the determination of constrained pure state one-electron density matrices for closed-shell many-electron systems. The algorithm suggested can handle many constraints simultaneously. Certain interesting features of the proposed algorithm are discussed with numerical examples.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Indian Academy of Sciences. |
| Keywords: | Constrained Variational Calculation; Direct Determination Electron Density; Penalty Function Method; Pure State Density; Closed Shell Systems |
| ID Code: | 3134 |
| Deposited On: | 11 Oct 2010 10:09 |
| Last Modified: | 16 May 2016 13:59 |
Repository Staff Only: item control page
