Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

We report a study of the anharmonic lattice dynamics in low lattice thermal conductivity (κ l)
material AgCrSe 2 by many-body perturbation theory. We demonstrate surprisingly giant …

We have developed a computational code, DynaPhoPy, that allows us to extract the
microscopic anharmonic phonon properties from molecular dynamics (MD) simulations …

The conventional first-principles theory for the thermal and thermodynamic properties of
insulators is based on the perturbative treatment of the anharmonicity of crystal bonds. While …

Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in
solids are often based on the harmonic approximation. However, this approximation is …

The microscopic origin of the large negative thermal expansion of cubic scandium
trifluorides (ScF 3) is investigated by performing a set of anharmonic free-energy …

In this paper, we present the a-TDEP post-process code implemented in the Abinit package.
This one is able to capture the explicit thermal effects in solid state physics and to produce a …

We show that the commonly used lowest-order theory of phonon-phonon interactions
frequently fails to accurately describe the anharmonic phonon decay rates and thermal …

Despite the widespread use of silicon in modern technology, its peculiar thermal expansion
is not well understood. Adapting harmonic phonons to the specific volume at temperature …

All-inorganic lead-free halide double perovskites offer a promising avenue toward non-toxic,
stable optoelectronic materials, properties that are missing in their prominent lead …