Related papers: Source-free exchange-correlation magnetic fields i…
In the framework of metric-free electrodynamics, we start with a {\em linear} spacetime relation between the excitation 2-form $H = ({\cal D}, {\cal H})$ and the field strength 2-form $F = ({E,B})$. This linear relation is constrained by…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
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…
The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from…
We derive the spin-wave dynamics of a magnetic material from the time-dependent spin density functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
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…
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…
A BCS-like variational wave-function, which is exact in the infinite field limit, is used to study the interplay among Zeeman energies, lateral confinement and particle correlations induced by the Coulomb interactions in strongly pumped…
Dipolar interaction between the magnetic moments of electrons is studied as a source for electron spin decay in quantum dots or arrays of quantum dots. This magnetic interaction will govern spin decay, after other sources, such as the…
The magnetic field dependence of the electronic properties of \textit{real} single vertical quantum dots in circular and rectangular mesas is investigated within a full three-dimensional multiscale self-consistent approach without any {\it…
The Brueckner--Hartree--Fock formalism is applied to study spin polarized neutron matter properties. Results of the total energy per particle as a function of the spin polarization and density are presented for two modern realistic…
The density matrix expansion (DME) of Negele and Vautherin is a convenient tool to map finite-range physics associated with vacuum two- and three-nucleon interactions into the form of a Skyme-like energy density functional (EDF) with…
Interaction of the electron spin with local elastic twists due to transverse phonons has been studied. Universal dependence of the spin relaxation rate on the strength and direction of the magnetic field has been obtained in terms of the…
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…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
We study the spin-charge separation in a Kondo-like model for an impurity with a spin and a charge (isospin) degree of freedom coupled to a single conduction channel (the ``spin-charge'' Kondo model). We show that the spin and charge Kondo…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicitly in a density-functional approach already simple…
We study electron pumps in the absence of interference effects paying attention to the spin degree of freedom. Electron-electron exchange interactions combined with a variation of external parameters, such as magnetic field and gate…