Related papers: All-electron density functional calculations for e…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing augmented plane wave plus local orbital (APW+lo) method. We investigated the…
We develop a formalism to describe electron ejections from graphene-like targets by dark matter (DM) scattering for general forms of scalar and spin 1/2 DM-electron interactions and compare their applicability and accuracy within the…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine…
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…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole,…
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…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
An approach is proposed for evaluating dipolar and multipolar inter-site interactions in strongly correlated materials. This approach is based on the single-site dynamical mean-field theory (DMFT) in conjunction with the atomic…
We consider the central spin model in the box approximation taking into account external magnetic field and anisotropy of the hyperfine interaction. From the exact Hamiltonian diagonalization we obtain analytical expressions for the nuclear…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
Electrons in a two-dimensional semiconducting heterostructure interact with nuclear spins via the hyperfine interaction. Using a a Kondo lattice formulation of the electron-nuclear spin interaction, we show that the nuclear spin system…
We propose an efficient quantum measurement protocol for the hyperfine interaction between the electron spin and the $^{15}$N nuclear spin of a diamond nitrogen-vacancy center. In this protocol, a sequence of quantum operations of…
In this article we review our work on the dynamics and decoherence of electron and hole spins in single and double quantum dots. The first part, on electron spins, focuses on decoherence induced via the hyperfine interaction while the…
Density functional theory was applied to study influence of the isolated impurity located on the regular site of the alpha-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…