Related papers: Parameter-free hybrid functional based on an exten…
A systematic comparative study has been performed to better understand DFT$+U$ (density functional theory + $U$) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy…
The ground state of the two-dimensional (2D) Hubbard model is investigated by adopting improved wave functions that take into account intersite electron correlation beyond the Gutzwiller ansatz. The ground-state energy is lowered…
We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates…
The magnetic properties of CrI$_3$ monolayers, which were recently measured, have been investigated considering electronic repulsion and localization effects in Cr 3d orbitals. In this study, we propose a DFT approach using Hubbard U…
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined…
We present an efficient method for incorporating the dynamical effects of the screening of the Hubbard U by electronic degrees of freedom in the solid into the single site dynamical mean field approximation. The formalism is illustrated by…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
We propose a self-consistent site-dependent Hubbard $U$ approach for DFT+$U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linear-response theory. The formation of a defect locally…
The isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the time, DFT+U could be employed to calculate the isotropic…
While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in…
We present the implementation of the Hubbard ($U$) and Hund ($J$) corrected Density Functional Theory (DFT+$U$+$J$) functionality in the Quickstep program, which is part of the CP2K suite. The tensorial and L\"owdin subspace representations…
We design a novel formalism of determinant quantum Monte Carlo method for the half-filled Hubbard model with on-site Hubbard interaction $U$ and nearest neighbor density-density interaction $V$ on the square lattice. The formalism is free…
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…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…
The extended Hubbard model in the zero-bandwidth limit is studied. The effective Hamiltonian consists of (i) on-site $U$ interaction and intersite (ii) density-density interaction $W$ and (iii) Ising-like magnetic exchange interaction $J$…
Dynamical screening of the Coulomb interactions in correlated electron systems results in a low-energy effective problem with a dynamical Hubbard interaction U(omega). We propose a Green's function ansatz for the Anderson impurity problem…
Using renormalization group and exact diagonalization of small clusters we investigate the ground state phase diagram of a two-dimensional extended Hubbard model with nearest-neighbor exchange interaction J, in addition to the local Coulomb…
In this work, we report the pressure dependence of the effective Coulomb interaction parameters (Hubbard U) in paramagnetic NiO within the constrained random phase approximation (cRPA). We consider five different low energy models starting…
Physically reasonable electronic structures of reconstructed rutile TiO_2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, so called as…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…