The G-particle-hole hypervirial equation: Update of the iterative solution method and new computational efficiency enhancements

D.R. ALCOBA; C. VALDEMORO; L.M. TEL; E. PEREZ-ROMERO

Madrid

Workshop; 14th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIV); 2009

Consejo Superior de Investigaciones Científicas (España)

The iterative solutions either of the second-order Correlation Contracted Schrödinger equation (2-CCSE) [1] or of its anti-Hermitian part, the G-particle-hole hypervirial (GHV) equation [2, 3], lead to very accurate results of the electronic structure of an N-electron system. Both equations focus directly on the correlation effects but the GHV equation is easier to solve since it does not depend on the 4-order correlation effects. New procedures to reduce the storage requirements and to speed up the iterative process are described here. This new methodology has been applied to a variety of atomic and molecular systems. The improvements on the computational efficiency are discussed. [1] D. R. Alcoba, Phys. Rev. A 65, 032519 (2002). [2] C. Valdemoro, D. R. Alcoba, L. M. Tel, E. Pérez-Romero, Sixth International Congress of the International Society for Theoretical Chemical Physics, Vancouver, Canada, 2008. [3] C. Valdemoro, D.R. Alcoba, L. M. Tel, E. Perez-Romero, Int. J. Quantum Chem. 109, 2622-2638 (2009)