论文标题
从头算在固体中的热传输的绿色kubo模拟：方法和实施
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
论文作者
论文摘要
从头开始对固体中的热传输的绿色kubo（AIGK）模拟，可以评估第一原理中的非谐或复杂材料中的晶格导热率。在这项工作中，我们详细介绍了他们的实际应用和评估，重点是降低降噪和半导体和绝缘子中的有限尺寸校正。为了说明这种校正，我们提出了策略，其中根据分子动力学模拟过程中显示的动力学特性选择所有必要的数值参数，以最大程度地减少手动干预。这为在半自动和高通量框架中应用AIGK方法铺平了道路。提出并证明了提出的策略，用于计算在室温下在室温下的晶格导热率，以轻度的静脉内膜MGO和强烈的静脉浮雕CUI进行计算。
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical application and evaluation with an emphasis on noise reduction and finite-size corrections in semiconductors and insulators. To account for such corrections, we propose strategies in which all necessary numerical parameters are chosen based on the dynamical properties displayed during molecular dynamics simulations in order to minimize manual intervention. This paves the way for applying the aiGK method in semi-automated and high-throughput frameworks. The proposed strategies are presented and demonstrated for computing the lattice thermal conductivity at room temperature in the mildly anharmonic periclase MgO, and for the strongly anharmonic marshite CuI.
