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

Autor:	Das, K K, Khan, Priyotosh, Bhattacharyya, S P
Zdroj:	Pramana; September 1985, Vol. 25 Issue: 3 p281-290, 10p
Abstrakt:	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.
Databáze:	Supplemental Index
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