Related papers: Comparing Hubbard parameters from linear-response …
Recent experiments revealed intriguing similarities in the $^{64}$Ni+$^{207}$Pb, $^{132}$Xe+$^{208}$Pb, and $^{238}$U+$^{238}$U reactions at energies around the Coulomb barrier. The experimental data indicate that for all systems…
Members of the DFT+U family of functionals are increasingly prevalent methods of addressing errors intrinsic to (semi-) local exchange-correlation functionals at minimum computational cost, but require their parameters U and J to be…
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 compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
Two very different methods -- exact diagonalization on finite chains and a variational method -- are used to study the possibility of a metal-insulator transition in the symmetric half-filled periodic Anderson-Hubbard model. With this aim…
The Density Functional Theory plus Hubbard $U$ (DFT+$U$) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of transition-metal and lanthanide bearing crystals, and…
In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most predictive. The paper illustrates the theoretical foundation…
The existence of band gaps in Mott insulators such as perovskite oxides with partially filled 3d shells has been traditionally explained in terms of strong, dynamic inter-electronic repulsion codified by the on-site repulsion energy U in…
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…
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…
Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting energies of transition state (TS) structures remains a…
We demonstrate that the charge distributions in Hubbard-model representations of transition metal oxide heterojucntions can be described by a Thomas-Fermi theory in which the energy is approximated as the sum of the electrostatic energy and…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…
In this work, we study the extended Falicov-Kimball model at half-filling within the Hartree-Fock approach (HFA) (for various crystal lattices) and compare the results obtained with the rigorous ones derived within the dynamical mean field…
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy of a semi-local density functional…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM $d$ states. Here, we emphasize the…