论文标题

Winterface:从Wannier90到量子运输的接口

Winterface: An Interface from Wannier90 to Quantum Transport

论文作者

Stieger, Christian, Luisier, Mathieu

论文摘要

在这项工作中,引入了从第一原理中引入量子传输模拟的框架,重点是连贯的情况。该模型基于非平衡绿色功能(NEGF)形式主义和最大局部的Wannier功能(MLWFS)。在此基于二维(2-D)材料的任何设备仿真,首先要识别代表性的单元单元,使用密度功能理论(DFT)计算其电子结构,然后将平面波结果转换为一组MLWFS。根据原始单元电池的本地化表示,可以借助精心设计的高尺度技术来构建Hamiltonian设备。在这里,提出了一种称为Winterface的功能强大的工具,以自动化整个过程并与量子传输求解器接口初始MLWF表示。它的概念,算法和一般功能是根据二硫化钼(2-D)单层结构及其与二硫键的结合讨论的。所开发的方法可以被认为是完全笼统的,仅受用户执行所需的DFT计算并“使”其平面波结果“使”的能力的限制。

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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