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 electronic properties of real materials from first principles which is feasible inpractice, also for large systems. In applications to real materials it relies on approximations to the so-called exchange correlation functional. The main interest in this proposal is on a particular class of functionals, namely functionals which explicitly depend on single-particle orbitals. The project divides into three main parts: in the first part we derive exact relations for orbital functionals from a finite-temperature version of density functional theory. The main purpose here is to use these exact conditions to understand and possibly resolve a problem found for an existing functional. The second part aims at studying and implementing an orbital functional to systems with internal or external magnetic fields in the framework of so-called current-density functional theory. The systems we want to study in particular are atoms with incompletely filled valence shells, systems where present-day functionals exhibit fundamental problems. Finally, the third part of the project aims at the development of exchange-correlation functionals for time-dependent current density functional theory in the linear response regime.