The structures, the phase diagrams, and the appearance of a neutron resonance signaling
an unconventional superconducting state provide phenomenological evidence relating the …

Metal-insulator transitions are accompanied by huge resistivity changes, even over tens of
orders of magnitude, and are widely observed in condensed-matter systems. This article …

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 …

We present a transparent and computationally efficient approach for the first-principles
calculation of Hubbard parameters from linear-response theory. This approach is based on …

We propose a form for the exchange-correlation potential in local-density band theory,
appropriate for Mott insulators. The idea is to use the ''constrained-local-density …

A generalization of the local density approximation (LDA) method for systems with strong
Coulomb correlations is described which gives a correct description of the Mott insulators …

Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …

Contemporary theories of defects and impurities in semiconductors rely to a large extent on
supercell calculations within density-functional theory using the approximate local-density …