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 …

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 …

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 …

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 …

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

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

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 …

Magnetic skyrmions, which are topologically protected tiny spin textures, have emerged as
information carriers in energy-efficient logic and memory devices. Skyrmions are commonly …

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

Metal-insulator transition materials such as NbO 2 have generated much excitement in
recent years for their potential applications in computing and sensing. NbO 2 has generated …