Green-Kubo Molecular Dynamics Parallel Tempering for ZnO

The thermal conductivity of wurtzite ZnO is determined by using molecular dynamics simulation and the auto-correlation measurements Green-Kubo theory. The simulation dynamics are carried out by using the parallel tempering thermostating methodology which avoids or reduce potential ergodicity problems.

本研究通过分子动力学模拟（molecular dynamics simulation）结合格林-库博（Green-Kubo）自关联测量理论，测定了纤锌矿型氧化锌（wurtzite ZnO）的热导率。模拟动力学过程采用并行调温温控方法（parallel tempering thermostating methodology）开展，该方法可有效规避或降低潜在的遍历性问题。