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Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…

A new DFT+U type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. The newly derived functional…

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…

The magnetic, noncollinear parametrization of Dudarev's DFT+$U$ method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+$U$ total energy functional, and the calculation of forces and…

Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…

In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…

We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…

Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…

We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…

We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case…

In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for…

Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…

DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involvement of external parameters in the underlying model…

The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…

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…

We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…

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…

Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…