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 …

The coupling of lattice dynamics and phonon transport methodologies with density
functional theory has become a powerful tool for calculating lattice thermal conductivity (κ) …

ABSTRACT A computational framework for predicting phonon frequencies, group velocities,
scattering rates, and the resulting lattice thermal conductivity is described. The underlying …

Quantitative descriptions of the structure-thermal property correlation have always been a
challenging bottleneck in designing functional materials with superb thermal properties. In …

β-Ga 2 O 3 is a wide-bandgap semiconductor of significant technological importance for
electronics, but its low thermal conductivity is an impeding factor for its applications. In this …

While lattice thermal conductivity is an important parameter for many technological
applications, its calculation is a time-consuming task, especially for compounds with a …

First principles–based modeling on phonon dynamics and transport using density functional
theory and the Boltzmann transport equation has proven powerful in predicting thermal …

Molecular dynamics (MD) simulations have been extensively used to predict thermal
properties, but simulating different phases with similar precision using a unified force field is …

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR
parameters calculations using quantum mechanical methods. The advantages of such an …

Additive Manufacturing (AM) of porous polymeric materials, such as foams, recently became
a topic of intensive research due their unique combination of low density, impressive …