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

C. VALDEMORO; D.R. ALCOBA; L.M. TEL

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JOHN WILEY & SONS INC

Lugar: New Jersey; Año: 2003 vol. 93 p. 212 - 222

0020-7608

In this article a new procedure aimed at controlling the Nrepresentability 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 Schro¨dinger equation besides being of direct applicability in other methods that are reduced density matrices oriented.