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 …

High-harmonic generation (HHG) in solids has emerged in recent years as a rapidly
expanding and interdisciplinary field, attracting attention from both the condensed-matter …

The bulk photovoltaic effect (BPVE) occurs in solids with broken inversion symmetry and
refers to DC generation due to uniform illumination, without the need of heterostructures or …

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 optical response is well studied in the context of semiconductors and has gained
a renaissance in studies of topological materials in the recent decade. So far it mainly deals …

Spin current generators are critical components for spintronics-based information
processing. In this work, we theoretically and computationally investigate the bulk spin …

We theoretically investigate high-harmonic generation in hexagonal boron nitride with
linearly polarized laser pulses. We show that imperfect recollisions between electron-hole …

We describe and implement a first-principles algorithm based on maximally localized
Wannier functions for calculating the shift-current response of piezoelectric crystals in the …

The semiconductor Bloch equations (SBEs) are routinely used for simulations of strong-field
laser-matter interactions in condensed matter. In systems without inversion or time-reversal …

Nonlinear optical materials possess wide applications, ranging from terahertz and mid-
infrared detection to energy harvesting. Recently, the correlations between nonlinear optical …