论文标题
随机途径综合方法，用于预测肛门固体的超导温度
Stochastic path-integral approach for predicting the superconducting temperatures of anharmonic solids
论文作者
论文摘要
我们开发了一种随机途径 - 综合方法，以预测非谐固体的超导过渡温度。通过定义广义的BLOCH基础，我们概括了最初是为液体系统开发的随机路径综合方法的形式主义。我们使用投影仪增强波的方法实施了从头算的形式主义，并应用实施来估计金属氘和硫化氢的超导过渡温度。对于近似谐波的金属氘，我们的结果与基于谐波近似和密度功能扰动理论的标准方法获得的结果很好。对于硫化氢，我们发现非谐度强烈抑制预测的超导过渡温度。与自洽的谐波近似方法相比，我们的方法得出的过渡温度更接近实验观察到的温度。
We develop a stochastic path-integral approach for predicting the superconducting transition temperatures of anharmonic solids. By defining generalized Bloch basis, we generalize the formalism of the stochastic path-integral approach, which is originally developed for liquid systems. We implement the formalism for ab initio calculations using the projector augmented-wave method, and apply the implementation to estimate the superconducting transition temperatures of metallic deuterium and hydrogen sulfide. For metallic deuterium, which is approximately harmonic, our result coincides well with that obtained from the standard approach based on the harmonic approximation and the density functional perturbation theory. For hydrogen sulfide, we find that anharmonicity strongly suppresses the predicted superconducting transition temperature. Compared to the self-consistent harmonic approximation approach, our approach yields a transition temperature closer to the experimentally observed one.
