相关论文: Effective Coulomb interactions within BEDT-TTF dim…
We study the electronic spectral properties at zero temperature of the one-dimensional (1D) version of the degenerate two-orbital Kanamori Hubbard model (KHM), one of the well established frameworks to study transition metal compounds,…
We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…
We present time-dependent density functional theory (TDDFT) calculations for single and dimerized Coumarin-343 molecules in order to investigate the quantum mechanical effects of chromophore aggregation in extended systems designed to…
Coulomb interaction between electrons on p-orbitals of oxygen atom in strongly correlated compounds is not negligible, since its value (U_p) has comparable order of magnitude with the value of Coulomb interaction on d-orbitals of transition…
Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…
We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO$_3$ using the constrained random-phase approximation (cRPA). While in many correlated materials, the formation of a Mott-insulating…
We study the competition between interference due to multiple single-particle paths and Coulomb interaction in a simple model of an Anderson-like impurity with local-magnetic-field-induced level splitting coupled to ferromagnetic leads. The…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
Fermi liquid theory has been a foundation in understanding the electronic properties of materials. For weakly interacting two-dimensional (2D) electron or hole systems, electron-electron interactions are known to introduce quantum…
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping…
Optical conductivity measurements are combined with density functional theory calculations in order to understand the electrodynamic response of the frustrated Mott insulators Herbertsmithite $\mathrm{ZnCu_{3}(OH)_{6}Cl_{2}}$ and the…
Starting from an {\it ab initio}-derived two-site dimer Hubbard hamiltonian on a triangular lattice, we calculate the superconducting gap functions and critical temperatures for representative $\kappa$-(BEDT-TTF)$_2$X superconductors by…
Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation strength with significant part of the…
The electronic Hong-Ou-Mandel interferometer in the integer quantum Hall regime is an ideal system to probe the building up of quantum correlations between charge carriers and it has been proposed as a viable platform for quantum computing…
We study the non-degenerate one dimensional two-orbital Hubbard model with interorbital Coulomb interaction. By means of the density-matrix renormalization group technique, we calculate the local single-particle density of states and the…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
Using {\it ab initio} approaches for extended Hubbard interactions coupled to phonons, we reveal that the intersite Coulomb interaction plays important roles in determining various distinctive phases of the paradigmatic charge ordered…
While the Hubbard model is the standard model to study Mott metal-insulator transitions, it is still unclear to which extent it can describe metal-insulator transitions in real solids, where non-local Coulomb interactions are always…
Based on exact diagonalization results for small clusters we discuss the effect of inter-site Coulomb repulsion in Mott-Hubbard or charge transfer insulators. Whereas the exchange constant J for direct exchange is substantially enhanced by…
We present a fast and accurate algorithm for the evaluation of nonlocal (long-range) Coulomb and dipole-dipole interactions in free space. The governing potential is simply the convolution of an interaction kernel $U(\bx)$ and a density…