标题： 固态非谐性质的声子准粒子方法 显示英文标题

标题： The Phonon Quasiparticle Approach for Anharmonic Properties of Solids

摘要： 了解晶格非简谐性对于阐明晶体固体的独特热学性质至关重要。 然而，由于计算复杂，对晶格非简谐性的精确\textit{从头计算}研究遇到了困难。 在这里，我们介绍了声子准粒子方法，并回顾了其在各种材料中的应用。 该方法通过结合\textit{从头计算}分子动力学和晶格动力学计算，高效且可靠地解决了晶格非简谐性问题。 因此，从原则上讲，它可以考虑全部非简谐效应，并克服了\textit{从头计算}分子动力学中典型的有限尺寸效应。 当前方法的有效性和有效性在弱非简谐和强非简谐系统的热力学和热传导性质计算中得到了验证。 显示英文摘要

摘要： 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.