Related papers: Linear-response calculation of the effective Coulo…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
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 present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
We show that a difference in time scales of vertical and lateral dynamics permits one to analyze the problem of interacting electrons confined in an axially symmetric three-dimensional potential with a lateral oscillator confinement by…
In present work, we try to understand the importance of effective Coulomb interaction ($U_{ef}$) between localized electrons of V atom to understand the comparative electronic behaviour of AV$_{2}$O$_{4}$ (A=Zn, Cd and Mg) compounds. The…
In low-temperature anti-ferromagnetic LaMnO$_{3}$, strong and localized electronic interactions among Mn 3d electrons prevent a satisfactory description from standard local density and generalized gradient approximations in density…
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 discuss different methods of calculation of the screened Coulomb interaction $U$ in transition metals and compare the constraint local-density approximation (LDA) with the GW approach. We clarify that they offer complementary methods of…
We propose a systematic procedure for constructing effective models of strongly correlated materials. The parameters, in particular the on-site screened Coulomb interaction U, are calculated from first principles, using the GW…
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 show that the dynamical screening of the Coulomb interaction among Cu-d electrons in high-Tc cuprates is very strong and that a proper treatment of this effect is essential for a consistent description of the electronic structure. In…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
In this paper, the Slater integrals for a screened Coulomb interaction of the the Yukawa form are calculated and by fitting the Thomas-Fermi wavevector, good agreement is obtained with experiment for the multiplet spectra of $Pr^{3+}$ and…
As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles calculations. However, the comparison of the different Coulomb…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…
We consider a screened Coulomb interaction between electrons in graphene and determine their dynamic response functions, such as a longitudinal and a transverse electric conductivity and a polarization function and compare them to the…
We consider a system of two-dimensional electrons strongly localized by disorder. Interactions create a gap in the average tunneling density of states $\nu(E)$ at energies, E, close to the Fermi level. We derive a system of self-consistent…
The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…
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…