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Lecture Christian Kollmar


26 maart 2009 FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. Christian Kollmar
Affiliation: Institut für Theoretische Chemie, Universität Stuttgart, Stuttgart, Germany
Title: Coupled-pair Functionals and Density Matrix F unctional Theory: An Overview
Date: Thu Mar 26, 2009
Start: 14.00
Location: FWN-Building 5114.0004
Host: Michael Filatov
Telephone: +31 50 363 4377


Starting from a configuration interaction singles doubles (CISD) approach, various modifications leading to size extensive energy functionals are discussed. Such modifications may either result in coupled-pair type functionals like, e.g., the averaged coupled pair functional (ACPF) [1] or in density matrix functionals if the modifications are based on necessary N representability conditions for the second-order reduced density matrix [2-4]. It will be shown that full advantage of the functional form can only be taken if the single excitations are replaced by orbital optimization of the functional. Numerical results confirm the advantages of orbital optimized methods.


[1] R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143 (1988) 413.

[2] C. Kollmar, J. Chem. Phys. 125 (2006) 084108.

[3] A. E. DePrince III and D. A. Mazziotti, Phys. Rev. A 76 (2007) 042501.

[4] D. A. Mazziotti, Phys. Rev. Lett. 101 (2008) 235002.

Laatst gewijzigd:22 oktober 2012 14:30