论文标题
量子自一致的abinitio晶格动力学
Quantum Self-Consistent Ab-Initio Lattice Dynamics
论文作者
论文摘要
量子自一致的Ab-Initio晶格动力包（QSCAILD）是一个Python库，该库计算晶体中依赖温度依赖温度的有效第二和第三级的原子间力常数，包括非谐波效应。 Qscaild的方法基于谐波模型的量子统计。该程序需要作用于固体作为输入的位移原子的力，可以根据密度功能理论或任何其他计算器从外部代码获得。本文介绍了Qscaild的实现，阐明了其与其他方法的连接，并说明了其在SRTIO3立方体钙钛矿结构中的使用。
The Quantum Self-Consistent Ab-Initio Lattice Dynamics package (QSCAILD) is a python library that computes temperature-dependent effective 2nd and 3rd order interatomic force constants in crystals, including anharmonic effects. QSCAILD's approach is based on the quantum statistics of a harmonic model. The program requires the forces acting on displaced atoms of a solid as an input, which can be obtained from an external code based on density functional theory, or any other calculator. This article describes QSCAILD's implementation, clarifies its connections to other methods, and illustrates its use in the case of the SrTiO3 cubic perovskite structure.
