Related papers: Effective Coulomb interaction in actinides from li…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO$_3$, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard…
We report nonresonant inelastic x-ray scattering from the semi-core 5d levels of several actinide compounds. Dipole-forbidden, high-multipole features form a rich bound-state spectrum dependent on valence electron configuration and…
Using numerical renormalization group method the temperature dependences of the magnetic susceptibility $\chi(T)$ and specific heat $C(T)$ are obtained in the single-impurity Anderson model with inclusion of the $d-f$ Coulomb interaction.…
Accurately modeling compounds with partially filled $d$ and $f$ shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from local or semi-local exchange-correlation functionals. Hubbard…
Recent experiments revealed intriguing similarities in the $^{64}$Ni+$^{207}$Pb, $^{132}$Xe+$^{208}$Pb, and $^{238}$U+$^{238}$U reactions at energies around the Coulomb barrier. The experimental data indicate that for all systems…
We analyze the effect of electron-electron interactions on Andreev current and shot noise in diffusive hybrid structures composed of a normal metal attached to a superconductor via a weakly transmitting interface. We demonstrate that at…
Using time-dependent density functional theory, applied to valence electrons, coupled non-adiabatically to molecular dynamics of the ions, we study the induced dynamics of ethylene subjected to the laser field. We demonstrate the reliable…
The theoretical model of the short-range interacting Luttinger liquid predicts a power-law scaling of the density of states and the momentum distribution function around the Fermi surface, which can be readily tested through tunneling…
We investigate the two-orbital periodic Anderson model, where the local orbital fluctuations of f-electrons couple with a two-fold degenerate Jahn-Teller phonon, by using the dynamical mean-field theory. It is found that the heavy fermion…
We study the lattice dynamics of group IV semiconductors using fully ab-initio extended Hubbard functional. The onsite and intersite Hubbard interactions are determined self-consistently with recently developed pseudohybrid functionals and…
The lattice constant, bulk modulus and shear constant of TbN are calculated by means of density functional theory (DFT) in the local density approximation (LDA) and generalized gradient approximation (GGA), with 4f-states treated as valence…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
The existence of band gaps in Mott insulators such as perovskite oxides with partially filled 3d shells has been traditionally explained in terms of strong, dynamic inter-electronic repulsion codified by the on-site repulsion energy U in…
We use the Gutzwiller method to investigate the importance of the on-site Coulomb interaction in graphene. We apply it to Hubbard Hamiltonian to study the renormalization of the kinetic energy in graphene due to the on-site Coulomb…
The double folding (DF) approach is one of the widely used methods for finding nucleus-nucleus interaction potential. In the present work, the influence of the nuclear matter density on the DF potential and on the Coulomb barrier parameters…
We estimate theoretically the strength of the local Coulomb interaction for the Fe 3d and Ce 4f shells in the REFeAsO compunds. In LaFeAsO and CeFeAsO we obtain values of the local Coulomb interaction parameter U for both Fe and Ce which…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound of the new high-T_c iron oxypnictides. The average Coulomb…