Recent advances in the theory of the contracted Schrödinger and Liouville-Von Neumann equations: Excited states and more

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

Santiago de Chile

Conferencia; II DFT-Days - Talks on Density Functional Theory and Electronic Structure; 2012

Universidad de Chile

 One of the most recent advances in the theory of the contracted Schrödinger and Liouville-Von Neumann equations, in which only the anti-Hermitian part of the second-order contracted Liouville-Von Neumann equation is solved, the G-particle-hole hypervirial Liouville-Von Neumann equation (GHV) [2,3], permits the direct determination of ground-state two-electron reduced density and correlation matrices that yield 97-102% of the correlation energy of atoms and molecules [2-6]. In this talk we will develop the background for these contracted equations methods, discuss recent theoretical and computational advances, and present some illustrative applications. [1] D.R. Alcoba, Phys. Rev. A 65, 032519 (2002)[2] D.R. Alcoba, C. Valdemoro, L.M. Tel, E. Pérez-Romero, Int. J. Quantum Chem. 109, 3178 (2009)[3] C. Valdemoro, D.R. Alcoba, L.M. Tel, E. Pérez-Romero, Int. J. Quantum Chem. 109, 2622 (2009)[4] D.R. Alcoba, L.M. Tel, E. Pérez-Romero, C. Valdemoro, Int. J. Quantum Chem. 111, 245 (2011)[5] D.R. Alcoba, C. Valdemoro, L.M. Tel, E. Pérez-Romero, O.B. Oña, J. Phys. Chem. A 115, 2599 (2011)[6] C. Valdemoro, D.R. Alcoba, O.B. Oña, L.M. Tel, E. Pérez-Romero, J. Math. Chem. xxx, xxx (2011)