Recent developments in the contracted Schrödinger equation method: Controlling the N-representability of the second-order reduced density matrix

In this article a new procedure aimed at controlling the N‐representability defect of an approximated second‐order reduced density matrix is reported. This procedure should prove to be effective in enhancing the convergence of the iterative solution of the contracted Schrödinger equation besides bei...

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Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 93; no. 3; pp. 212 - 222
Main Authors Valdemoro, C., Alcoba, D. R., Tel, L. M.
Format Journal Article
LanguageEnglish
Published New York Wiley Subscription Services, Inc., A Wiley Company 2003
Subjects
contracted Schrödinger equation
N-representability
reduced density matrices
spin orbitals
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Summary:In this article a new procedure aimed at controlling the N‐representability defect of an approximated second‐order reduced density matrix is reported. This procedure should prove to be effective in enhancing the convergence of the iterative solution of the contracted Schrödinger equation besides being of direct applicability in other methods that are reduced density matrices oriented. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 212–222, 2003
Bibliography:Secretaría de Estado de Educación y Universidades
istex:08661A3B964A734337BBAC30F5D574A5DBD7161C
ark:/67375/WNG-W1SPQX3P-G
Agencia Española de Cooperación Internacional (AECI)/Sección Mutis
Ministerio de Ciencia y Tecnología - No. BQU2000-1158
ArticleID:QUA10553
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.10553