Related papers: General spin models from noncollinear spin density…
A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the…
Using heavy quark effective theory a factorized form for inclusive production rate of a heavy meson can be obtained, in which the nonperturbative effect related to the heavy meson can be characterized by matrix elements defined in the heavy…
This work develops a new generalized technique for determining the static and dynamic properties of any non-collinear magnetic system. By rotating the spin operators into the local spin reference frame, we evaluate the zeroth, first, and…
We describe a simple quantum mechanical method that can be used to obtain accurate numerical results over long time scales for the spin correlation tensor of an electron spin that is hyperfine coupled to a large number of nuclear spins.…
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
In the spirit of multi-scale modeling, we develop a theoretical framework for spin-lattice coupling that connects, on the one hand, to ab initio calculations of spin-lattice coupling parameters and, on the other hand, to the magneto-elastic…
A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been developed in the past, a simple and…
Classical nonlinear theories are highly successful in describing far-from-equilibrium dynamics of magnets, encompassing phenomena such as parametric resonance, ultrafast switching, and even chaos. However, at ultrashort length and time…
We have been examining factors determining the accuracy of cluster expansion (CE), which is used in combination with many density functional theory (DFT) calculations. With the exception of multicomponent metallic or isovalent ionic…
A general expansion scheme based on the concept of linked cluster expansion from the theory of classical spin systems is constructed for models of interacting electrons. It is shown that with a suitable variational formulation of mean-field…
We derive a renormalized classical spin (RCS) theory for $S > 1/2$ quantum magnets by constraining a generalized classical theory that includes all multipolar fluctuations to a reduced CP$^1$ phase space of dipolar SU($2$) coherent states.…
In this paper we study the su(m) spin Sutherland (trigonometric) model of D_N type and its related spin chain of Haldane-Shastry type obtained by means of Polychronakos's freezing trick. As in the rational case recently studied by the…
Spin Hamiltonians, like the Heisenberg model, are used to describe magnetic properties of exchange-coupled molecules and solids. For finite clusters, physical quantities such as heat capacities, magnetic susceptibilities or…
We study solvable spin chains, one-dimensional massless Dirac fermions, and conformal field theories (CFTs) with sine-square deformation (SSD), in which the Hamiltonian density is modulated by the function $f(x)=\sin^2 (\pi x/\ell)$, where…
A novel, general Green's function technique for elastic spin-dependent transport calculations is presented, which (i) scales linearly with system size and (ii) allows straightforward application to general tight-binding Hamiltonians (spd in…