Related papers: Self-interaction correction in the LDA+U method
There has been much interest over many years in studying charged systems after the artificial imposition of periodic boundary conditions, and correcting for the resulting divergence of the electrostatic energy density. A correction for…
In a recent preprint arXiv:2203.15521 G. X. Chan, P. Huang, and X. Wang claim that triple-quantum dot superexchange in a (1, 0, 1) charge configuration exhibits a change of sign (going from positive to negative) as a function of middle dot…
We study the two-dimensional square lattice Hubbard model for small to moderate interaction strengths $1\leq U/t\leq 4$ by means of the ladder dual fermion approach. The non-local correlations beyond dynamical mean-field theory lower the…
A new scheme for the numerical evaluation of the one-loop self-energy correction to all orders in Z \alpha is presented. The scheme proposed inherits the attractive features of the standard potential-expansion method but yields a…
Dielectronic recombination resonance strengths, energy-differential cross sections, and recombination rate coefficients are calculated fully relativistically for Fe$^{2+}$ ions. The ground-state and resonance energies are determined using…
The relativistic Hartree-Fock and electron correlation methods without the negative-energy orbital problem are examined on the basis of the quantum electrodynamics (QED) Hamiltonian. First, several QED Hamiltonians previously proposed are…
We perform investigation of Hubbard model with interaction between strongly correlated conducting electrons on a lattice with Debye phonons. To solve the problem generalized dynamical mean-field DMFT+\Sigma method is employed with…
Coupled cluster methods based exclusively on double excitations are comparatively "cheap" and interesting model chemistries, as they are typically able to capture the bulk of the dynamical electron correlation effects. The trade-off in such…
Many-body perturbation theory in the GW approach is applied to lanthanide oxides, using the local-density approximation plus a Hubbard U correction (LDA+U) as the starting point. Good agreement between the G0W0 density of states and…
We present a purely diagrammatic derivation of the dual fermion scheme [Phys. Rev. B 77 (2008) 033101]. The derivation makes particularly clear that a similar scheme can be developed for an arbitrary reference system provided it has the…
The radiative self-energy correction to the bound-electron g factor of 2P_1/2 and 2P_3/2 states in one-electron ions is evaluated to order alpha (Z alpha)^2. The contribution of high-energy virtual photons is treated by means of an…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
Unitarity corrections to the BFKL description of high energy hard scattering are viewed in large $N_c$ QCD in light-cone quantization. In a center of mass frame unitarity corrections to high energy hard scattering are manifestly…
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach…
Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…
Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…
The applicability of the Hartree-Fock and random phase approximations to models of strongly correlated electrons is discussed. The 2D Hubbard model is analyzed. An antiferromagnetic phase (at half filling) and Fermi liquid behavior (at low…
We provide solid evidence for the long-standing presumption that model Hamiltonians with short-range interactions faithfully reproduce the physics of the long-range Coulomb interaction in real materials. For this aim, we address a generic…
The dynamical cluster approximation (DCA) is a systematic extension beyond the single site approximation in dynamical mean field theory (DMFT), to include spatially non-local correlations in quantum many-body simulations of strongly…
We evaluate the impact of electroweak corrections of infrared origin on longitudinal strongly interacting gauge bosons scattering, calculating all order resummed expressions at the double log level. As a working example, we consider the…