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 …

This contribution reviews an ab initio two-step procedure to determine exchange
interactions, spin-wave spectra, and thermodynamic properties of itinerant magnets. In the …

The article is devoted to the discussion of the high-throughput approach to band structures
calculations. We present scientific and computational challenges as well as solutions relying …

Abstract The Automatic-Flow (AFLOW) standard for the high-throughput construction of
materials science electronic structure databases is described. Electronic structure …

Electrets are dielectric materials that have a quasi-permanent dipole polarization. A single-
molecule electret is a long-sought-after nanoscale component because it can lead to …

For the purpose of creating a database of electronic structures of all the known inorganic
compounds, we have developed a computational framework based on high-throughput ab …

We provide a straightforward and efficient procedure to combine the local density
approximation plus Hubbard U (LDA+ U) total-energy functional with the full-potential …

Using the LDA+U method (where LDA is local-density approximation) we show that a
separate treatment of t 2 g and eg electrons on transition-metal sites as localized and …

We have used density-functional theory to investigate (111),(110),(210),(211),(100), and
(310) surfaces of ceria (Ce O 2)⁠. Compared with previous interatomic-potential-based …

Inspired by the recent demonstration that Ca 2 N is a two-dimensional electride in which
electrons near the Fermi level float between ionic layers, we have conducted a systematic …