✦ LIBER ✦

On the direct determination of constrained pure state one-electron density matrices: Part I. A new theoretical model for closed-shell systems

✍ Scribed by K K Das; Priyotosh Khan; S P Bhattacharyya

Book ID: 112910264
Publisher: Springer-Verlag
Year: 1985
Tongue: English
Weight: 462 KB
Volume: 25
Category: Article
ISSN: 0304-4289
DOI: 10.1007/bf02847672

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

On the direct determination of constrain

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

✍ Kalyan K. Das; S.P. Bhattacharyya 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 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

On the direct determination of constrain

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

✍ Kalyan K Das; Priyotosh Khan; Sankar P Bhattacharyya 📂 Article 📅 1987 🏛 Springer-Verlag 🌐 English ⚖ 404 KB