The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

We probe the accuracy limit of ab initio calculations of carrier mobilities in semiconductors,
within the framework of the Boltzmann transport equation. By focusing on the paradigmatic …

Covalent organic frameworks (COFs) are promising photocatalysts for water splitting, but
their efficiency lags behind that of inorganic counterparts partly due to the limited charge …

Oxygen vacancies play crucial roles in defining physical and chemical properties of
materials to enhance the performances in electronics, solar cells, catalysis, sensors, and …

We present a computational screening of experimental structural repositories for fast Li-ion
conductors, with the goal of finding new candidate materials for application as solid-state …

Calculations of electronic and optical properties of solids at finite temperature including
electron-phonon interactions and quantum zero-point renormalization have enjoyed …

Current refrigeration technologies based on compression cycles of greenhouse gases are
environmentally threatening and cannot be scaled down to on-chip dimensions. Solid-state …

At the beginning of the 21st century, the properties of most of the elements at least the
ones with stable forms that can be isolated at ambient conditions are well understood. The …

Multi-principal-component alloys have attracted great interest as a novel paradigm in alloy
design, with often unique properties and a vast compositional space auspicious for materials …