Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …

It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation
energies directly, and the band gap of a semiconductor is typically underestimated by local …

Chirality is a manifestation of the asymmetry inherent in nature. It has been defined as the
symmetry breaking of the parity of static objects, and the definition was extended to dynamic …

We present TB2J, a Python package for the automatic computation of magnetic interactions,
including exchange and Dzyaloshinskii–Moriya, between atoms of magnetic crystals from …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …

Abstract The MechElastic Python package evaluates the mechanical and elastic properties
of bulk and 2D materials using the elastic coefficient matrix (C ij) obtained from any ab-initio …

We report the results of the second charged-particle transport coefficient code comparison
workshop, which was held in Livermore, California on 24–27 July 2023. This workshop …

We present a methodology for the linear-response time-dependent density functional theory
(LR-TDDFT) calculation of the dynamic density response function of warm dense matter in …

Studies of laser-heated materials on femtosecond timescales have shown that the
interatomic potential can be perturbed at sufficiently high laser intensities. For gold, it has …