منابع مشابه
Transverse spin-gradient functional for noncollinear spin-density-functional theory.
We present a novel functional for spin-density-functional theory aiming at the description of noncollinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference system. We show that the functional depends on transverse gradients of the spin magnetization; i.e., in contrast with the widely used local spin density appro...
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K. Capelle,1,2 G. Vignale,3 and C. A. Ullrich3 1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Santo André 09210-170, SP, Brazil 2Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos 13560-970, SP, Brazil 3Department of Physics and Astronomy, University of Missouri–Columbia, Columbia, Missouri 65211, USA Received 9 November 2009; revised manuscri...
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Density-functional theory ~DFT! calculations of indirect nuclear magnetic resonance spin–spin coupling tensors J, with the anisotropic but symmetric parts being the particular concern, are carried out for a series of molecules with the linear response ~LR! method. For the first time, the anisotropic components of J are reported for a hybrid functional. Spin–spin tensors calculated using the loc...
متن کاملSpin dynamics from time-dependent spin-density-functional theory.
We derive the spin-wave dynamics of a magnetic material from the time-dependent spin-density-functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry curvature" correction and a damping term. A gradient expansion scheme based on the homogeneous spin-polarized electron gas is proposed for the latter two qu...
متن کاملComparison 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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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2012
ISSN: 0020-7608
DOI: 10.1002/qua.24309