Related papers: Source-free exchange-correlation magnetic fields i…
Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding…
The effective electron-electron interaction in the electron gas depends on both the density and spin local field factors. Variational Diagrammatic Quantum Monte Carlo calculations of the spin local field factor are reported and used to…
We analyze the momentum- and temperature dependences of the magnetic susceptibilities and magnetic exchange interaction in paramagnetic bcc iron by a combination of density functional theory and dynamical mean-field theory (DFT+DMFT). By…
We describe a method for calculating the exchange and correlation (XC) contributions to the total energy, effective potential, and stress tensor in the generalized gradient approximation. We avoid using the analytical expressions for the…
Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency-dependence of the exchange-correlation kernel is necessary for…
It is shown that conformal symmetry exists in force-free electrodynamics (FFE) in Minkowski spacetime, a foundational framework for describing magnetospheres around astronomical objects. In force-free magnetospheres, charges are constrained…
Here we investigate the spin-dependent subband structure of newly-developed Mn-based modulation-doped quantum wells. In the presence of an external magnetic field, the s-d exchange coupling between carriers and localized d electrons of the…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
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…
We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…
We utilize simulations of electron scattering by a chain of dynamical quantum spins, to analyze the interplay between the spin transfer effect and the magnetization dynamics. We show that the complex interactions between the spin-polarized…
We measure the field dependence of spin glass free energy barriers in a thin amorphous Ge:Mn film through the time dependence of the magnetization. After the correlation length $\xi(t, T)$ has reached the film thickness $\mathcal…
Here we present a theoretical analysis of the effect of inelastic electron scattering on spin-dependent transport characteristics (conductance, current-voltage dependence, magnetoresistance, shot noise spectrum, Fano factor) for magnetic…
We demonstrate that the magnetization in magnetic semiconductors exhibits nutational motion when subjected to an external magnetic field. This behavior originates from the splitting of the conduction-electron band which induces anisotropic,…
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…
The electron mediated exchange interaction between local spins adsorbed on two-dimensional surface is studied under non-equilibrium conditions. The effective spin-spin interaction is found to depend both on the spin-polarization of the…
Starting from the continuity equation for the magnetization in time-dependent spin-density functional theory, we derive an expression for the effective time-dependent magnetic fields driving the out-of-equilibrium spin dynamics in magnetic…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…