Abstract
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate 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 ab initio molecular dynamics and lattice dynamics calculations. Thus, in principle, it accounts for full anharmonic effects and overcomes finite-size effects typical of 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.
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