相关论文: The calculation of the effective interaction param…
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most predictive. The paper illustrates the theoretical foundation…
We calculated the optical response of metallic and insulating VO2 using the LDA approach. The band structure calculation was based in the full-potential linear-muffin-tin method. The imaginary part of the dielectric function e2(w) is…
Most iron-based superconductors are characterized by the s+- symmetry of their order parameter, and are expected to go through a transition to the s++ state if enough disorder is introduced. We previously reported the observation of this…
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…
We characterize the equation of state (EoS) of the SU($N>2$) Fermi-Hubbard Model (FHM) in a two-dimensional single-layer square optical lattice. We probe the density and the site occupation probabilities as functions of interaction strength…
The electronic and structural properties of pure and defective cerium oxide are investigated using a unified LDA+U approach which allows to treat the different valence states of Ce occurring for different stoichiometries on a same ground,…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…
We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the…
In interaction-dominated two-dimensional electron gases at intermediate temperatures, electron transport is not diffusive as in the conventional Drude picture but instead hydrodynamic. The relevant transport coefficient in this regime is…
The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…
The properties of the phonon-induced interaction between electrons are studied using the local density approximation (LDA). Restricting the electron momenta to the Fermi surface we find generally that this interaction has a pronounced peak…
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
Correlation effects are observed strong in Iron chalcogenides superconductors by experimental and theoretical investigations. We present a comparative study of the influence of Coulomb interaction and Hund's coupling in the electronic…
The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…