This review addresses the method of explicit calculations of interatomic exchange
interactions of magnetic materials. This involves exchange mechanisms normally referred to …

A review of the basic ideas and techniques of the spectral density-functional theory is
presented. This method is currently used for electronic structure calculations of strongly …

Inspired by a recent experiment showing that La 3 Ni 2 O 7 exhibits high T c
superconductivity under high pressure, we theoretically revisit the possibility of …

We study the possibility of superconductivity in a trilayer Ruddlesden-Popper nickelate La 4
Ni 3 O 10 under pressure both theoretically and experimentally, making comparison with the …

Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

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

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 …

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

In this work we reexamine the LDA+ U method of Anisimov and co-workers in the framework
of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is …

A review of new developments in theoretical and experimental electronic-structure
investigations of half-metallic ferromagnets (HMFs) is presented. Being semiconductors for …