Related papers: Comparison of exact-exchange calculations for soli…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory. By determining the precise local structure around the surface impurities, we find the Mn…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
By generalizing the usual current density to a matrix with respect to spin variables, a general equation of continuity satisfied by the density matrix and current density matrix has been derived. This equation holds in arbitrary spin-orbit…
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…
SERF magnetometers based on dense ensembles of alkali-metal spins are precision quantum sensors that hold the record of measured and projected sensitivity to magnetic fields, in the $\mu\textrm{G}-\textrm{mG}$ range. At geomagnetic fields…
We develop the theoretical model that describes dynamic non-equilibrium effects of external inertial and axion fields in a system of particles with spin. The possibility of using the spin density and the current density of non-relativistic…
We employ the combination of the density functional and the dynamical mean-field theory (LDA+DMFT) to investigate the electronic structure and magnetic properties of SrCoO3, monocrystal of which were prepared recently. Our calculations lead…
It is shown that the electron spin may not be conserved after a spin-independent scattering. This fact strongly limits the validity of the classical model of spin-up/spin-down bands, which has been used for description of magnetic…
The spin-orbit interaction enables interconversion between a charge current and a spin current. It is usually believed that in a nonmagnetic metal (NM) or at a NM/ferromagnetic metal (FM) bilayer interface, the symmetry of spin-orbit…
The charge and spin diffusion equations taking into account spin-flip and spin-transfer torque were numerically solved using a finite element method in complex non-collinear geometry. This approach was used to study the spin-dependent…
Section I presents a variety of analytical estimations related to spin coherence time (SCT) in a purely electric frozen-spin ring. The main result is that, in the case of m > 0 and vertical oscillations only, the kinetic energy equilibrium…
While tremendous work has gone into spin-orbit torque and spin current generation, charge-to-spin conversion efficiency remains weak in silicon to date, generally stemming from the low spin-orbit coupling (low atomic number, Z) and lack of…
We present temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known…
Synthetic antiferromagnets (SAF) have been proposed to replace ferromagnets in magnetic memory devices to reduce the stray field, increase the storage density and improve the thermal stability. Here we investigate the spin-orbit torque in a…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…