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 …

Water splitting (WS) driven by solar energy is considered as a promising strategy to produce
renewable hydrogen from water with minimal environmental impact. Realization of large …

Contradictory theoretical results for oxygen vacancies in SrTiO 3 (STO) were often related to
the peculiar properties of STO, which is ad 0 transition metal oxide with mixed ionic-covalent …

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

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 …

Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+ U
functional has been used for predicting properties of correlated materials by applying on-site …

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 …