PROJECTS

Density functional theory with implicit functionals: Correlation energy

PRINCIPAL INVESTIGATOR

PD Dr. Eberhard Engel J.W.Goethe-Universität Frankfurt am Main Center for Scientific Computing Max-von-Laue-Str. 1 60438 Frankfurt am Main +49(69)798-47351 +49(69)798-47360 engel@th.physik.uni-frankfurt.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

Within density functional theory the concept of implicit functionals, in which the exchange-correlation energy is represented in terms of the Kohn-Sham orbitals and eigenvalues, presently appears to be the most promising scheme for an accurate description of many-electron systems. In contrast to the standard density functionals it allows a description of negative ions and van der Waals forces. In addition, it offers a path to systematic improvement. 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 not yet clear. 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.