Related papers: Comparison of exact-exchange calculations for soli…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using…
The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…
Using generalizations of natural orbitals, spin-averaged natural orbitals, and two-particle charge correlators for solids, we investigate electronic structure of antiferromagnetic transition-metal oxides with a fully self-consistent,…
Theoretical calculations predict the dissipationless circulating current induced by a spin defect in a two-dimensional electron gas with spin-orbit coupling. The shape and spatial extent of these dissipationless circulating currents depend…
According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
We investigate the dependence of the switching current density on the exchange stiffness constant in the spin transfer torque magnetic tunneling junction structure with micromagnetic simulations. Since the widely accepted analytic…
We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
This article reviews steady-state spin densities and spin currents in materials with strong spin-orbit interactions. These phenomena are intimately related to spin precession due to spin-orbit coupling which has no equivalent in the steady…
Spin-disorder resistivity of Fe and Ni and its temperature dependence are analyzed using noncollinear density functional calculations within the supercell method. Different models of thermal spin disorder are considered, including the…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
We theoretically investigate quantum spin transfer from spin-correlated conduction-electron pairs to localized spins in a ferromagnet, given that electrons are correlated intrinsically. We show that even spin-singlet pairs and triplet pairs…
The swept-field experiments on magnetic molecular solids such as \Fe8 are studied using Monte Carlo simulations. A kinetic equation is developed to understand the phenomenon. It is found that the simulations provide a quantitatively…