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 …

Scientific simulation codes are public property sustained by the community. Modern
technology allows anyone to join scientific software projects, from anywhere, remotely via …

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 …

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 …

Atomic-resolution Cs-corrected scanning transmission electron microscopy revealed local
shifting of two oxygen positions (OI and OII) within the unit cells of a ferroelectric (Hf0. 5Zr0 …

Tuning the coordination environments of metal single atoms (M1) in single‐atom catalysts
has shown large impacts on catalytic activity and stability but often barely on selectivity in …

The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

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 …

The intertwining between spin, charge, and lattice degrees of freedom can give rise to
unusual macroscopic quantum states, including high-temperature superconductivity and …

Manipulating the reversible redox chemistry of transition metal dichalcogenides for energy
storage often faces great challenges as it is difficult to regulate the discharged products …