DFT+ U provides a convenient, cost-effective correction for the self-interaction error (SIE)
that arises when describing correlated electronic states using conventional approximate …

Metal-insulator transition materials such as NbO 2 have generated much excitement in
recent years for their potential applications in computing and sensing. NbO 2 has generated …

The piecewise linearity condition on the total energy with respect to the total magnetization
of finite quantum systems is derived using the infinite-separation-limit technique. This …

Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional
theory (DFT) that enables the prediction of spectral properties with state-of-the-art accuracy …

High-performance batteries, heterogeneous catalysts, and next-generation photovoltaics
often centrally involve transition metal oxides (TMOs) that undergo charge or spin-state …

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 …

During the past decades, approximate Kohn–Sham density functional theory schemes have
garnered many successes in computational chemistry and physics, yet the performance in …

Members of the density functional theory (DFT)+ U family of functionals are increasingly
prevalent methods of addressing errors intrinsic to (semi-) local exchange-correlation …

Description of many-electron systems with a fractional electron number (N tot) and fractional
spin (M tot) is of great importance in physical chemistry, solid-state physics, and materials …

This work presents a first-principles wavefunction-in-DFT approach based on the Hubbard
density functional theory (DFT)+ U method. This approach begins with the standard DFT …