PROJECTS

Density functional theory with implicit functionals: Correlation energy

PRINCIPAL INVESTIGATOR

PROJECT RESEARCH ASSISTANT

ABSTRACT

Within density functional theory the optimized potential method, in which the exchange-correlation energy is represented by orbital-dependent functionals (i.e. implicit density functionals), presently appears to be the most promising scheme for an accurate description of many-electron systems. By now the application of the exact, orbital-dependent exchange functional in Kohn-Sham calculations is well-established. On the other hand, the most suitable form of a corresponding first-principles correlation functional is still under debate. This project is devoted to the derivation of an implicit correlation functional, which is free of the conceptual drawbacks of the existing forms and more efficient than these.