Search results for "Density Functional Theory"
showing 10 items of 981 documents
Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model
2011
We study time-dependent electron transport through an Anderson model. The electronic interactions on the impurity site are included via the self-energy approximations at Hartree-Fock (HF), second Born (2B), GW, and T-matrix levels as well as within a time-dependent density functional (TDDFT) scheme based on the adiabatic Bethe-ansatz local density approximation (ABALDA) for the exchange-correlation potential. The Anderson model is driven out of equilibrium by applying a bias to the leads, and its nonequilibrium dynamics is determined by real-time propagation. The time-dependent currents and densities are compared to benchmark results obtained with the time-dependent density matrix renormali…
First-principles investigation of the bulk and low-index surfaces ofMoSe2
2014
In the framework of density functional theory, the geometry, electronic structure, and magnetic properties of the bulk and low index surfaces of $\mathrm{Mo}{\mathrm{Se}}_{2}$ have been studied. We have carried out calculations with various exchange-correlation functionals to select one which is able to describe the van der Waals (vdW) interactions and gives the best geometry compared with experiments. The inclusion of the vdW forces, however, does not guarantee a reliable description for the geometry of this compound: some vdW functionals strongly overestimate the interlayer distance, similar to GGA functionals. Our investigation shows that the recently introduced optB86b-vdW functional yi…
Spin accumulation in metallic thin films induced by electronic impurity scattering
2021
In order to explore the spin accumulation, evaluating the spin galvanic and spin Hall effect, we utilize the semi-classical Boltzmann equation based on input from the relativistic Korringa-Kohn-Rostoker Green's function method, within the density functional theory. We calculate the spin accumulation including multiple contributions, especially skew-scattering (scattering-in term) and compare this to three different approximations, which include the isotropic and anisotropic relaxation time approximation. For heavy metals, with strong intrinsic spin-orbit coupling, we find that almost all the effects are captured within the anisotropic relaxation time approximation. On the other hand, in lig…
Multicomponent Density-Functional Theory
2006
The coupling between electronic and nuclear motion plays an essential role in a wide range of physical phenomena.
Dzyaloshinskii-Moriya Interaction and Hall Effects in the Skyrmion Phase ofMn1−xFexGe
2015
We carry out density functional theory calculations which demonstrate that the electron dynamics in the Skyrmion phase of Fe-rich Mn_{1-x}Fe_{x}Ge alloys is governed by Berry phase physics. We observe that the magnitude of the Dzyaloshinskii-Moriya interaction directly related to the mixed space-momentum Berry phases, changes sign and magnitude with concentration x in direct correlation with the data of Shibata et al. [Nat. Nanotechnol. 8, 723 (2013)]. The computed anomalous and topological Hall effects in FeGe are also in good agreement with available experiments. We further develop a simple tight-binding model able to explain these findings. Finally, we show that the adiabatic Berry phase…
Generation and Evolution of Spin-, Valley-, and Layer-Polarized Excited Carriers in Inversion-Symmetric WSe2
2016
We report the spin-selective optical excitation of carriers in inversion-symmetric bulk samples of the transition metal dichalcogenide (TMDC) ${\mathrm{WSe}}_{2}$. Employing time- and angle-resolved photoelectron spectroscopy (trARPES) and complementary time-dependent density functional theory (TDDFT), we observe spin-, valley-, and layer-polarized excited state populations upon excitation with circularly polarized pump pulses, followed by ultrafast ($l100\text{ }\text{ }\mathrm{fs}$) scattering of carriers towards the global minimum of the conduction band. TDDFT reveals the character of the conduction band, into which electrons are initially excited, to be two-dimensional and localized wit…
Electron paramagnetic resonance study of theCe3+pair centers inYAlO3:Ce scintillator crystals
2015
Single crystals of $\mathrm{YAl}{\mathrm{O}}_{3}$ doped with Ce have been studied by electron paramagnetic resonance (EPR) at the 9.4 and 34 GHz microwave bands. Besides the single-ion $\mathrm{C}{\mathrm{e}}^{3+}$ spectrum, measurements have revealed many satellite lines which belong to the $\mathrm{C}{\mathrm{e}}^{3+}\text{\ensuremath{-}}\mathrm{C}{\mathrm{e}}^{3+}$ pair centers. Their spectra have been fitted by a general effective spin Hamiltonian describing two interacting particles with the spin $S=1/2$. Corresponding $g$ factors and spin-spin coupling constants have been determined. The spin-spin coupling constants are in the range from 0.1 up to $0.65\phantom{\rule{0.16em}{0ex}}\mat…
Neutron-skin uncertainties of Skyrme energy density functionals
2013
Background: Neutron-skin thickness is an excellent indicator of isovector properties of atomic nuclei. As such, it correlates strongly with observables in finite nuclei that depend on neutron-to-proton imbalance and the nuclear symmetry energy that characterizes the equation of state of neutron-rich matter. A rich worldwide experimental program involving studies with rare isotopes, parity violating electron scattering, and astronomical observations is devoted to pinning down the isovector sector of nuclear models. Purpose: We assess the theoretical systematic and statistical uncertainties of neutron-skin thickness and relate them to the equation of state of nuclear matter, and in particular…
Strong-interaction Isospin-symmetry Breaking Within the Density Functional Theory
2015
The conventional Skyrme interaction is generalized by adding zero-range charge-symmetry-breaking and charge-independence-breaking terms, and the corresponding energy density functional is derived. It is shown that the extended model accounts for experimental values of mirror and triplet displacement energies (MDEs and TDEs) in sd-shell isospin triplets with, on average, about 100~keV precision using only two additional adjustable coupling constants. Moreover, the model is able to reproduce, for the first time, the A=4n versus A=4n+2 staggering of the TDEs.
Natural occupation numbers: When do they vanish?
2013
The non-vanishing of the natural orbital occupation numbers of the one-particle density matrix of many-body systems has important consequences for the existence of a density matrix-potential mapping for nonlocal potentials in reduced density matrix functional theory and for the validity of the extended Koopmans' Theorem. On the basis of Weyl's theorem we give a connection between the differentiability properties of the ground state wave function and the rate at which the natural occupations approach zero when ordered as a descending series. We show, in particular, that the presence of a Coulomb cusp in the wave function leads, in general, to a power law decay of the natural occupations, whe…