Interfacial thermal resistance (ITR) is the main obstacle for heat flows from one material to
another. Understanding ITR becomes essential for the removal of redundant heat from fast …

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 …

abinit is probably the first electronic-structure package to have been released under an open-
source license about 20 years ago. It implements density functional theory, density …

There is a growing demand for the use of machine learning (ML) to derive fast-to-evaluate
surrogate models of materials properties. In recent years, a broad array of materials property …

Understanding the lattice dynamics and heat transport physics in the lead-free halide double
perovskites remains an outstanding challenge due to their lattice dynamical instability and …

The efficient extraction of force constants (FCs) is crucial for the analysis of many
thermodynamic materials properties. Approaches based on the systematic enumeration of …

ShengBTE is a software package for computing the lattice thermal conductivity of crystalline
bulk materials and nanowires with diffusive boundary conditions. It is based on a full iterative …

The lattice vibrations (phonon modes) of crystals underpin a large number of material
properties. The harmonic phonon spectrum of a solid is the simplest description of its …

Significant progress has been made in the past two decades about the micro/nanoscale
heat conduction. Many computational methods have been developed to accommodate the …

We present an ab initio framework to calculate anharmonic phonon frequency and phonon
lifetime that is applicable to severely anharmonic systems. We employ self-consistent …