Exchange-correlation magnetic fields in spin-density-functional theory

Magnetic exchange couplings from noncollinear spin density functional perturbation theory.

We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in contrast to approximations based on Kohn-Sham total energy differences. The advantage of our approach is twofold: It provides a physically motivated picture of the ...

Alternative separation of exchange and correlation in density-functional theory

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...

Dynamical exchange interaction from time-dependent spin density functional theory

We report on ab initio time-dependent spin-dynamics simulations for a two-center magnetic molecular complex within the framework of the time-dependent noncollinear spin-density functional theory. In particular, we discuss how the dynamical behavior of the ab initio spin-density in the time domain can be mapped onto a model Hamiltonian based on the classical Heisenberg spin-spin interaction JS1 ...