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

• Published in: International journal of quantum chemistry Vol. 93; no. 3; pp. 212 - 222
• Main Authors: Valdemoro, C., Alcoba, D. R., Tel, L. M.
• Format: Journal Article
• Language: English
• Published: New York Wiley Subscription Services, Inc., A Wiley Company 2003
• Subjects: contracted Schrödinger equation; N-representability; reduced density matrices; spin orbitals

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...