Outlook of the contracted equations formalism and effectiveness of combining the G-particle-hole Hypervirial and equation-of-motion methods

D.R. ALCOBA; G.E. MASSACCESI; O.B. OÑA; C. VALDEMORO; L.M. TEL; L. LAIN; A. TORRE

Gante

Seminario; Seminars of the Computational Theoretical Chemistry Group, Faculty of Science, Ghent University; 2014

Ghent University

One of the most recent advances in the theory of the contracted Schrödinger and Liouville-Von Neumann equations [1], in which the G-particle-hole hypervirial equation (GHV) is solved [2], permits the direct determination of ground-state two-electron reduced density, correlation and G-particle-hole matrices that yield 97-102% of the correlation energy of atoms and molecules [3,4]. In this talk we will develop the background for these contracted equations methods, discuss recent theoretical and computational advances including their combination with equation-of-motion techniques [5,6], and present some illustrative applications [5-9]. References: [1] C. Valdemoro, in Density Matrices and Density Functionals, Proceedings of the A. J. Coleman Symposium, Kingston, Ontario, 1985, ed. by R.M. Erdahl, V. Smith, (Reidel, Dordrecht, 1987) [2] D.R. Alcoba, C. Valdemoro, L.M. Tel, E. Pérez-Romero, Int. J. Quantum Chem. 109, 3178 (2009) [3] D.R. Alcoba, L.M. Tel, E. Pérez-Romero, C. Valdemoro, Int. J. Quantum Chem. 111, 245 (2011) [4] D.R. Alcoba, C. Valdemoro, L.M. Tel, E. Pérez-Romero, O.B. Oña, J. Phys. Chem. A 115, 2599 (2011) [5] C. Valdemoro, D.R. Alcoba, O.B. Oña, L.M. Tel, E. Pérez-Romero, J. Math. Chem. 50, 492 (2012) [6] C. Valdemoro, D.R. Alcoba, L.M. Tel, Int. J. Quantum Chem. 112, 2965 (2012) [7] D.R. Alcoba, O.B. Oña, C. Valdemoro, L.M. Tel, G.E. Massaccesi, J. Math. Chem. 50, 2478 (2012) [8] G.E. Massaccesi, D.R. Alcoba, O.B. Oña, J. Math. Chem. 50, 2155 (2012) [9] D.R. Alcoba, G.E. Massaccesi, O.B. Oña, J.J. Torres-Vega, L. Lain, A. Torre, J. Math. Chem. 52, 1794 (2014)