We present a module to calculate the mobility and conductivity of semi-conducting materials using Rode's algorithm. This module uses a variety of electronic structure inputs derived from the Density Functional Theory (DFT). We have demonstrated good agreement with experimental results for the case of Cadmium Sulfide (CdS). We also provide a comparison with the widely used method, the so called Relaxation Time Approximation (RTA) and demonstrated the improvisation of the results compared to RTA. The present version of the module is interfaced with Vienna ab-initio simulation package (VASP).

中文翻译：

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AMMCR：使用 Rode 算法计算迁移率和电导率的 Ab initio 模型

我们提出了一个使用 Rode 算法计算半导体材料的迁移率和电导率的模块。该模块使用源自密度泛函理论 (DFT) 的各种电子结构输入。我们已经证明与硫化镉 (CdS) 的实验结果非常吻合。我们还提供了与广泛使用的方法，即所谓的弛豫时间近似 (RTA) 的比较，并证明了与 RTA 相比结果的即兴性。该模块的当前版本与 Vienna ab-initio 模拟包 (VASP) 连接。