Abstract The Computational 2D Materials Database (C2DB) is a highly curated open
database organising a wealth of computed properties for more than 4000 atomically thin two …

Two-dimensional (2D) material research is rapidly evolving to broaden the spectrum of
emergent 2D systems. Here, we review recent advances in the theory, synthesis …

Key properties of quantum materials stem from dynamic interaction chains that connect
stable electronic quasiparticles through short-lived coherences, which are difficult to control …

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 …

Nonlinear optics is of crucial importance in several fields of science and technology with
applications in frequency conversion, entangled‐photon generation, self‐referencing of …

Second-order nonlinearity in solids gives rise to a plethora of unique physical phenomena
ranging from piezoelectricity and optical rectification to optical parametric amplification …

Second harmonic generation (SHG) as an essential nonlinear optical effect, has gradually
shifted its research trend toward the integration and miniaturization of photonic and …

High-harmonic generation (HHG), an extreme nonlinear optical phenomenon beyond the
perturbation regime, is of great significance for various potential applications, such as high …

Shift current photovoltaic devices are potential candidates for future cheap, sustainable, and
efficient electricity generation. In the present work, we calculate the solar-generated shift …

Nonlinear optical (NLO) materials are of great importance for applications in lasers, atomic
clocks, free‐space communication, etc. Herein, inspired by the recent prediction of excellent …