: Spin density functional theory : Some open problems and appli- cation to inhomogeneous Heisenberg model. Int. J. Quant. Chem. 105, 679 (2005).K. Capelle and V. L. Libero, Spin-density functional theory: Some open problems and application to inhomogeneous Heisenberg models, Int. J. ...
The torsion and spin-density-functional theory (SDFT) was given by adding torsion fields to the non-collinear magnetic system. 将挠率场应用于非共线系统得到了适用于非共线磁系统的挠率-自旋-密度泛函理论(TSDFT)。 2) density functional theory 密度泛函理论 1. A density functional theory investigat...
Within density functional theory, when using various exchange-correlation approximations, the exact dependence of the energy on the spin often deviates from the exact constant or piecewise-linear behavior, which is directly related to the problem of strong (static) correlation and challenges the ...
Most importantly, the present paper provides an explicit construction for the spin potentials at any point along the adiabatic connection curve, thus providing a formal basis for the use of exchange-correlation functionals of the spin density in the Kohn-Sham density-functional theory (DFT). The ...
Spin Density Functional Theory for Superconductors II. : Application and Comparison to Eliashberg Theory.Linscheid, aSanna, aGross, E K U
Using density-functional theory, we investigate the electronic, magnetic, and hyperfine-interaction properties of the 112-type iron-pnictide compoundEuFeAs2, which is isostructural to the high-temperature iron-based superconductorCa1−xLaxFeAs2. We show that the band structure ofEuFeAs2is similar...
A systematic comparative study has been performed to better understand DFT+U (density functional theory + U) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy distribution and the Hund-J dependence of potential profile fo...
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean field theory require choices, including selection of variable (charge vs spin density) for the density functional and specification of the correlated subspace...
We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the...
A spin-current density-functional theory (SCDFT) is introduced, which takes into account the currents of the spin density and thus currents of the magnetization in addition to the electron density, the noncollinear spin density, and the density current, which are considered in standard current-sp...