Transverse Spin-Gradient Functional for Noncollinear Spin-Density-Functional Theory
نویسندگان
چکیده
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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F. G. Eich,1,2,3,* S. Kurth,4,5,3 C. R. Proetto,2,3,† S. Sharma,1,3 and E. K. U. Gross1,3 1Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany 3European Theoretical Spectroscopy Facility (ETSF) 4Nano-Bio Spectroscopy Group, Depto. de Física de Materiales, Universidad d...
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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...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2013
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.111.156401