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

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

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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

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