# Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

## TL;DR

This paper presents a unified lattice-dynamical approach to model heat transport in both crystals and glasses, integrating quantum effects and bridging existing models, validated against silicon data.

## Contribution

A novel theoretical framework that unifies heat transport modeling in crystals and glasses using lattice dynamics and Green-Kubo theory, including quantum effects.

## Key findings

- Successfully bridges Boltzmann and Allen-Feldman models
- Accurately predicts heat transport in silicon structures
- Incorporates quantum mechanical effects naturally

## Abstract

We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and the Allen-Feldman model in glasses, leveraging interatomic force constants and normal-mode linewidths computed at mechanical equilibrium. At variance with molecular dynamics, our approach naturally and easily accounts for quantum mechanical effects in energy transport. Our methodology is carefully validated against results for crystalline and amorphous silicon from equilibrium molecular dynamics and, in the former case, from the Boltzmann transport equation.