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Lecture C. Kollmar

Roster

WhenWhere
28 April 2006 FWN-Building 5118.-152, Nijenborgh 4, 9747 AG, Groningen
Speaker:Prof. C. Kollmar
Affiliation:Universitaet Erlangen, Germany
Title:A size extensive energy functional derived from a double configuration interaction approach
Date:Fri Apr 28, 2006
Start:11.00
Location:FWN-Building 5118.-152
Host:M. Filatov
Telephone:+ 31 50 363 4560

Abstract

Starting from a configuration interaction (CI) approach including only doubly excited configurations, the corresponding energy functional is modified by introduction of a topological factor in the normalization condition of the CI coefficients in such a way that it gets inherently size extensive. The resulting formalism is compared to various couled pair methods. Test calculations for a variety of small molecules show that the numerical results obtained with the new functional are in very good agreement with those obtained from coupled cluster single doubles (CCSD) calculations.
Last modified:22 October 2012 2.30 p.m.