Winterface：从Wannier90到量子输运的接口
Winterface: An Interface from Wannier90 to Quantum Transport
摘要：
在这项工作中，量子输运模拟的框架，从第一性原理介绍，专注于相干的情况下。该模型是基于非平衡格林函数（NEGF）的形式主义和最大本地化的Wannier函数（MLWFs）。任何器件模拟，在这里基于二维（2-D）材料，首先确定一个代表性的单元电池，计算其电子结构与密度泛函理论（DFT），并转换成一组MLWF的平面波的结果。从这个本地化的表示原始的单位细胞，设备的哈密顿量可以构建与适当设计的升级技术的帮助下。在这里，一个强大的工具，称为Winterface的自动化的整个过程和接口的初始MLWF表示与量子输运求解器。它的概念，算法和一般功能的二硫化钼（2-D）单层结构的基础上进行了讨论，以及其与二硫化钨的组合。所开发的方法可以被认为是完全通用的，仅受用户执行所需DFT计算和“wannierize”其平面波结果的能力的限制。
英文摘要：
In this work a framework for quantum transport simulation from first principles is introduced, focusing on the coherent case. The model is based on the non-equilibrium Green's function (NEGF) formalism and maximally localized Wannier functions (MLWFs). Any device simulation, here based on two-dimensional (2-D) materials, starts by identifying a representative unit cell, computing its electronic structure with density functional theory (DFT), and converting the plane-wave results into a set of MLWFs. From this localized representation of the original unit cell, the device Hamiltonian can be constructed with the help of properly designed upscaling techniques. Here, a powerful tool called Winterface is presented to automatize the whole process and interface the initial MLWF representation with a quantum transport solver. Its concepts, algorithms, and general functionality are discussed on the basis of a molybdenum disulfide (2-D) monolayer structure, as well as its combination with tungsten disulfide. The developed approach can be considered as completely general, restricted only by the capability of the user to perform the required DFT calculations and to "wannierize" its plane-wave results.
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