Related papers: Comparative analysis of methods for calculating Hu…
We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
We introduce COBRA (Cosmology with Optimally factorized Bases of Radial Approximants), a novel framework for rapid computation of large-scale structure observables. COBRA separates scale dependence from cosmological parameters in the linear…
Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d…
Mn-based full Heusler compounds possess well-defined local atomic Mn moments, and thus the correlation effects between localized d electrons are expected to play an important role in determining the electronic and magnetic properties of…
We study charge ordering in the extended Hubbard model with both on-site and nearest neighbor Coulomb repulsion (U and V, respectively) within the Coherent potential approximation (CPA). The phase boundary between the homogeneous and charge…
In strongly correlated electron systems the constraint which prohibits the double electron occupation at local sites can be realized by either the infinite Coulomb interaction or the correlated hopping interaction described by the Hubbard…
Using numerical dynamic cluster quantum Monte Carlo results, we study a simple approximation for the pairing interaction of a two-dimensional Hubbard model with an on-site Coulomb interaction $U$ equal to the bandwidth. We find that with an…
We examine the mystery of the disputed high-magnetization \alpha"-Fe16N2 phase, employing the Heyd-Scuseria-Ernzerhof screened hybrid functional method, perturbative many-body corrections through the GW approximation, and onsite Coulomb…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
The Roth's two-pole approximation has been used by the present authors to study the effects of the hybridization in the superconducting properties of a strongly correlated electron system. The model used is the extended Hubbard model which…
The coherent potential approximation (CPA) is extended to describe satisfactorily the motion of particles in a random potential which is spatially correlated and smoothly varying. In contrast to existing cluster-CPA methods, the present…
The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of…
We formulate a hyperspherical approach within standard configuration interaction calculations aiming at a description of large-scale dynamics of $N$-particle system. The channel wave function and the adiabatic channel energy are determined…
This paper considers a model consisting of a kinetic term, Rashba spin-orbit coupling and short-range Coulomb interaction at zero-temperature. The Coulomb interaction is decoupled by a mean-field approximation in the spin channel using…
The dependence of the energies and orbital structure of local states in the CuO monolayer on intra- and interatomic Coulomb interactions on copper and oxygen orbitals is studied. The electronic system is described within the eight-band p-d…
In condensed matter systems with the Coulomb interaction playing an important role one expects, besides the on-site (local) Hubbard-type interaction, that also other (non-local) terms depending on the site occupancy, known as correlated or…
We study the charge-density dynamics within the two-dimensional extended Hubbard model in the presence of long-range Coulomb interaction across the metal-insulator transition point. To take into account strong correlations we start from…
The Extended Hubbard Hamiltonian used by the Condensed Matter community is nothing but a simplified version of the Pariser, Parr and Pople Hamiltonian, well established in the Quantum Chemistry community as a powerful tool to describe the…