Convergence enhancement in the iterative solution of the second-order contracted Schrödinger equation

The iterative solution of the contracted Schrödinger equation is coupled with a second‐order reduced density matrix purification procedure, which corrects its N‐ and S‐representability defects, and with a regulating convergence device. An analysis of the effects of these new implementations is repor...

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Veröffentlicht in:	International journal of quantum chemistry 2005, Vol.102 (5), p.620-628
Hauptverfasser:	Alcoba, D. R., Casquero, F. J., Tel, L. M., Pérez-Romero, E., Valdemoro, C.
Format:	Artikel
Sprache:	eng
Schlagworte:	contracted Schrödinger equation electron correlation N-representability reduced density matrix
Online-Zugang:	Volltext
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