Related papers: Effective Coulomb interaction in actinides from li…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
Hartree-Fock and coupled-cluster calculations have been performed for cubic AgCl and for AuCl having a cubic or the observed structure with space group I4_1/amd. Cohesive energies and lattice constants are in excellent agreement with…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
We have elucidated the nature of the electron correlation effect in uranium compounds by imaging the partial $\mathrm{U}~5f$ density of states (pDOS) of typical itinerant, localized, and heavy fermion uranium compounds by using the…
Coulomb interaction effects have pronounced consequences in carbon nanotubes due to their 1D nature. In particular, correlations imply the breakdown of Fermi liquid theory and typically lead to Luttinger liquid behavior characterized by…
It is well-known experimentally that the positively-charged muon and the muonium atom may bind to molecules and solids, and through muon$'$s magnetic interaction with unpaired electrons, valuable information on the local environment…
The influence of Coulomb interaction on transport properties of spinless electrons in small disordered two dimensional systems is studied within a tight binding model. Spatial correlations, inverse participation ratio, and multifractal…
The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…
We investigate the static and dynamical behavior of 1D interacting fermions in disordered Hubbard chains, contacted to semi-infinite leads. The chains are described via the repulsive Anderson-Hubbard Hamiltonian, using static and…
The impact of dynamic pairing correlations and their interplay with Coulomb antipairing effects on the systematic of the spontaneous fission half-lives for the nuclei $^{240-250}$Cm and $^{240-250}$Cf is analyzed, using a hierarchy of…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of density-matrix functionals still scale exponentially…
We derive a dielectric-dependent hybrid functional which accurately describes the electronic properties of heterogeneous interfaces and surfaces, as well as those of three- and two-dimensional bulk solids. The functional, which does not…
Motivated by recent experimental reports, we carry out a Fermi liquid many-body calculation of the interaction induced renormalization of the spin susceptibility and effective mass in realistic two dimensional (2D) electron systems as a…
We study the electronic states of the anisotropic triangular lattice Hubbard model at half filling, which is a simple effective model for the organic superconducting $\kappa$-BEDT-TTF compounds. We treat the effect of the Coulomb…
We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…
We present a numerical study on ground state properties of a one-dimensional (1D) general Hubbard model (GHM) with particle-assisted tunnelling rates and repulsive on-site interaction (positive-U), which describes fermionic atoms in an…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…