On the direct determination of constrain
On the direct determination of constrained pure state one-electron density matrices: a new algorithm
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Kalyan K. Das; S.P. Bhattacharyya
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Article
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1986
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Elsevier Science
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English
β 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