PROJECTS

Development of a reduced-density-matrix functional theory for solids

PRINCIPAL INVESTIGATOR

Prof. Dr. Eberhard K. U. Gross Freie Universität Berlin Institut für Theoretische Physik Arnimallee 14 14195 Berlin 030/ 838-54784 030/ 838-55258 hardy@physik.fu-berlin.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

In this project, functionals of the one-body reduced density matrix or, equivalently, functionals of the natural orbitals and their occupation numbers are employed to study electronic correlations in solids. In the spirit of the optimized effective potential method, the variational equations for the density matrix are cast into the form of an effective single-particle Schroedinger equation with a non-local potential. This equation has to be solved self-consistently with an integral equation for the effective potential and an algebraic equation determining the occupation numbers. Presently available functionals will be tested and further developed with the ultimate goal to establish an ab-initio method which is able to describe strongly correlated systems such as transition-metal oxides.

PUBLICATIONS

N. Helbig, N.N. Lathiotakis, M. Albrecht, E.K.U. Gross,
The fundamental gap in reduced density matrix functional theory
submitted to Phys. Rev. Lett.

N.N. Lathiotakis, N. Helbig, E.K.U. Gross,
Open shells in reduced-density-matrix-functional theory
submitted to Phys. Rev. A