PROJECTS

Development and investigation of orbital functionals in density- and current-density functional theory

PRINCIPAL INVESTIGATOR

PROJECT RESEARCH ASSISTANT

ABSTRACT

Density functional theory is a successful theory to calculate the electronic structure of real materials from first principles which is now widely used both in physics and chemistry. The present proposal mainly deals with two aspects of density functional theory: one aspect is a particular class of approximations to the so-called exchange-correlation functional, namely those which explicitly depend on single-particle orbitals. The second aspect is the current-density functional extension of the theory which allows for a description of interacting systems in a magnetic field.
In a first project we further explore a scheme which we have recently developed and which allows for treatment of orbital functionals in current-density functional theory. Here we implement existing functionals and explore the description of non-collinear magnetism with this formalism. A second project deals with orbital functionals in original density functional theory which are derived from the fluctuation-dissipation theorem. We will try to devise a practical scheme to use them in a self-consistent fashion. Finally, in a third project we deduce properties of the linear density response function from time-dependent current-density functional theory and use the former to construct exchange-correlation functionals of static density functional theory.