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Lecture Katarzyna Pernal


08 July 2005 FWN-Building 5116.0116, Nijenborgh 4, 9747 AG, Groningen
Speaker: Dr. Katarzyna Pernal
Affiliation: Section Theoretical Chemistry, Vrije Universiteit, Amsterdam and Institute of Physics, University of Szczecin, Poland
Title: Effective potential for natural spinorbitals
Date: Fri Jul 8, 2005
Start: 14.00
Location: FWN-Building 5116.0116
Host: R. van Leeuwen
Telephone: +31 50 363 7754


It is well known that in the Kohn-Sham (KS) formulation of the density functional theory the variational principle leads to one-electron equations for the KS orbitals with an effective (local) potential. Until now it has not been clear if an analogous effective (nonlocal) potential exists for the natural spinorbitals and how to construct it explicitly. This problem is of importance for the density matrix functional theory (DMFT), in which the total energy is expressed in terms of a one-electron reduced density matrix (1-matrix).

It will be presented how to construct an effective nonlocal potential that, for a given 1-matrix functional, produces an optimal set of natural spinorbitals. A problem of its nonuniqueness in the case of degenerate 1-matrices will be discussed. Additionally, it will be shown how to calculate a linear response of the 1-matrix to a static perturbation from the perturbed one-electron equations for the natural spinorbitals and Lagrange equations for the natural occupancies. The knowledge of the linear response of the 1-matrix leads in a straightforward manner to second-order response properties of a system. Sample results of the static dipole polarizabilities will be shown for simple density matrix functionals.

Last modified:22 October 2012 2.31 p.m.