We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

Bismuth ferrite (BiFeO3) is a multiferroic material that exhibits both ferroelectricity and canted
antiferromagnetism at room temperature, making it a unique candidate in the development …

Metal–organic frameworks (MOFs) offer an interesting opportunity for catalysis, particularly
for metal–nitrogen–carbon (M–N–C) motifs by providing an organized porous structural …

Facile ionic mobility within host frameworks is crucial to the design of high-energy-density
batteries with high-power-densities, where the migration barrier (E m) is the governing …

We assess the accuracy and computational efficiency of the recently developed meta-
generalized gradient approximation (metaGGA) functional, restored regularized strongly …

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 …

Manganese-based layer-structured transition metal oxides are considered promising
cathode materials for future sodium batteries owing to their high energy density potential …

We used machine learning (ML) to accurately predict eigenvalues of the hybrid HSE06
functional using eigenvalues computed by the less computationally expensive PBE …

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 …

Topological quantum chemistry (TQC) is a successful framework for identifying
(noninteracting) topological materials. Based on the symmetry eigenvalues of Bloch …