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On the direct determination of constrained pure state one-electron density matrices: II. A modified algorithm and its applications

✍ Scribed by Kalyan K Das; Priyotosh Khan; Sankar P Bhattacharyya


Book ID
112909632
Publisher
Springer-Verlag
Year
1987
Tongue
English
Weight
404 KB
Volume
28
Category
Article
ISSN
0304-4289

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On the direct determination of constrain
✍ Kalyan K. Das; S.P. Bhattacharyya πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 578 KB

## 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