On the direct determination of constrained pure state one-electron density matrices: a new algorithm

✍ Scribed by Kalyan K. Das; S.P. Bhattacharyya

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 578 KB
• Volume: 125
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)87054-3

✦ Synopsis

An algorithm

based on a "constrained variational principle" is suggested for the direct determinatton of constramed one-electron density matrices in a self-consistent manner. The algorithm uses both penalty-function and Lagrangian multiplier methods of mcorporating equality constraints and can tackle any number of constraints.

Results of preliminary calculations are presented.