Exact Exchange-Correlation Treatment of DissociatedH2in Density Functional Theory

Exact exchange-correlation treatment of dissociated H(2) in density functional theory.

Whereas the wave function of the dissociated H(2) molecule is easily obtained, an exact treatment of this system has not yet been given in density functional theory. We propose an orbital dependent exchange-correlation functional that yields this exact Kohn-Sham solution. This type of functional offers an alternative to local-density and generalized gradient approximations and the prospects are...

Alternative separation of exchange and correlation in density-functional theory

Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals

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Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

S. Sharma,1,2,* S. Pittalis,2 S. Kurth,2 S. Shallcross,3 J. K. Dewhurst,4 and E. K. U. Gross2 1Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany 3Department of Physics, Technical University of Denmark, Building 307, DK-2800 Kgs. Lyngby 4School of Chemistry, ...

Overhauser’s spin-density wave in exact-exchange spin density functional theory

S. Kurth 2, 3 and F. G. Eich 5, 3 Nano-Bio Spectroscopy Group, Dpto. de F́ısica de Materiales, Universidad del Páıs Vasco UPV/EHU, Centro F́ısica de Materiales CSIC-UPV/EHU, Av. Tolosa 72, E-20018 San Sebastián, Spain IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao, Spain European Theoretical Spectroscopy Facility (ETSF) Institut für Theoretische Physik, Freie Universität Berlin, Arnima...