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Lecture Oleg Gritsenko


08 July 2005 FWN-Building 5111.0116, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. Oleg Gritsenko
Affiliation: Afdeling Theoretische Chemie, Vrije Universiteit, Amsterdam
Title: Spin-unrestricted extension of density matrix functionals for open-shell systems
Date: Fri Jul 8, 2005
Start: 15.00
Location: FWN-Building 5111.0116
Host: R. van Leeuwen
Telephone: +31 50 363 7754


Spin-unrestricted extension of density matrix functional theory (SDMFT) is presented. Exact natural orbital (NO) expansions for the two-electron singlet and triplet wave functions serve as a basis of this extension. Two-electron NO functionals of the pair density and electronic energy are extended to a general N-electron case with simple spin-orbital approximations. SDMFT calculations of the potential energy curves of prototype open-shell molecules are performed with NOs obtained with the ab initio configuration interaction (CI) method. The potential curves of the triplet H2 molecule, the prototype doublet molecule He2+ with a two-center three-electron bond, and 19-electron hemibonded molecules F2-, Ne2+, (HF)2+, (H2O)2+ are calculated with spin-unrestricted extensions of the standard DMFT functionals of Buijse-Baerends (BB) and Goedecker-Umrigar (GU), as well as with extensions of recent functionals with physically motivated repulsive corrections to BB (BBC). Post-CI calculations with the latter functionals reproduce very well the benchmark CI potential curves.
Last modified:22 October 2012 2.30 p.m.