The Phonon Quasiparticle Approach for Anharmonic Properties of Solids

TL;DR

This paper introduces the phonon quasiparticle approach, combining ab initio molecular dynamics and lattice dynamics, to accurately and efficiently study anharmonic properties and thermal behavior of crystalline solids.

Contribution

It presents a novel phonon quasiparticle method that overcomes computational challenges in ab initio anharmonicity studies, enabling full anharmonic effect analysis.

Findings

Successfully computes thermodynamic properties of anharmonic solids.

Accurately predicts heat transport in weakly and strongly anharmonic systems.

Addresses finite-size effects in molecular dynamics simulations.

Abstract

Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome computations. Here we introduce the phonon quasiparticle approach and review its application to various materials. This method efficiently and reliably addresses lattice anharmonicity by combining \textit{ab initio} molecular dynamics and lattice dynamics calculations. Thus, in principle, it accounts for full anharmonic effects and overcomes finite-size effects typical of \textit{ab initio} molecular dynamics. The validity and effectiveness of the current approach are demonstrated in the computation of thermodynamic and heat transport properties of weakly and strongly anharmonic systems.