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 …

The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …

Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

One of the most exciting tools that have entered the material science toolbox in recent years
is machine learning. This collection of statistical methods has already proved to be capable …

As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …

The finite-difference time-domain (FDTD) method is a widespread numerical tool for full-
wave analysis of electromagnetic fields in complex media and for detailed geometries …

Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

Over the past twenty-five years, mathematical concepts associated with geometric phases
have come to occupy a central place in our modern understanding of the physics of …

Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …