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

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 …

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

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 …

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 …

The design of novel cathode materials for Li-ion batteries would greatly benefit from
accurate first-principles predictions of structural, electronic, and magnetic properties as well …

We present a first-principles investigation of the structural, electronic, and magnetic
properties of the pristine and Fe-doped α-MnO2 using density-functional theory with …

We present a derivation of the exact expression for Pulay forces in density-functional theory
calculations augmented with extended Hubbard functionals and arising from the use of …

Accurate first-principles predictions of the structural, electronic, magnetic, and
electrochemical properties of cathode materials can be key in the design of novel efficient Li …

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO 3
using Hubbard-corrected density-functional theory. By employing density-functional …