从第一性原理密度泛函计算中提取非谐力常数的新方法
A new methodology for the extraction of anharmonic force constants from first principles density functional calculations
摘要：
介绍了一种从第一性原理中提取力常数的新方法。它需要很小的超级细胞，但需要非常精确的力量。原则上，只要力足够精确，它可以提取谐波以及非谐波FC到任何邻居壳。FC的对称性以及晶格的对称性用于减少要计算的参数的数量。结果示出的情况下，Lennard-Jones势的力是精确的，FC可以计算分析，和Si的金刚石结构。后者进行比较，以前计算的谐波FC。
英文摘要：
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as anharmonic FCs up to any neighbor shell. Symmetries of the FCs as well as those of the lattice are used to reduce the number of parameters to be calculated. Results are illustrated for the case of Lennard-Jones potential where forces are exact and FCs can be calculated analytically, and Si in the diamond structure. The latter are compared to previously calculated harmonic FCs.
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