Exact-Exchange Spin-Current Density-Functional Theory
نویسندگان
چکیده
منابع مشابه
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, ...
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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...
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The problem of degenerate ground states of open-shell atoms is investigated in spin-restricted and spin-unrestricted density functional theories using the exact-exchange energy functional. For the spin-unrestricted case, spurious energy splittings of the order of 2-3 kcal/mol are found for atoms of the second and third periods which are larger than the splittings obtained from recently proposed...
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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 ...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2006
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.97.013005