The self-consistent evaluation of Hubbard parameters using linear-response theory is
crucial for quantitatively predictive calculations based on Hubbard-corrected density …

Accurate computational predictions of band gaps are of practical importance to the modeling
and development of semiconductor technologies, such as (opto) electronic devices and …

We introduce HP, an implementation of density-functional perturbation theory, designed to
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …

Quantum embedding theories are promising approaches to investigate strongly correlated
electronic states of active regions of large-scale molecular or condensed systems. Notable …

Facile ionic mobility within host frameworks is crucial to the design of high-energy-density
batteries with high-power-densities, where the migration barrier (E m) is the governing …

In exsolution, nanoparticles form by emerging from oxide hosts by application of redox
driving forces, leading to transformative advances in stability, activity, and efficiency over …

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 …

Perovskite oxides are an extremely versatile class of materials in which functionality can,
besides other routes, also be engineered via the deliberate introduction of defects. In this …

With the rapid development of electric vehicles and mobile technologies, there is a high
demand for electrochemical energy storage devices and electrochemical energy conversion …

In this report, we have used the DFT+ U+ V approach, an extension of the DFT+ U approach
that takes into account both on-site and intersite interactions, to simulate structural …