Jiezi: an open-source Python software for simulating quantum transport based on non-equilibrium Green's function formalism

We present a Python-based open-source library named Jiezi, which provides the means of simulating the electronic transport properties of nanoscaled devices on the atomistic level. The key feature of Jiezi lies in its core algorithm, i.e., self-consistent orchestration between the non-equilibrium Green's function (NEGF) method and a Poisson's equation solver. Beyond the construction of the tight-binding (TB) Hamiltonian with empirical parameters for conventional materials, the package offers a comprehensive framework for constructing the Wannier-based Hamiltonian matrix, enabling the investigation of novel materials and their heterostructures. To expedite the solution of NEGF systems, a methodology based on renormalization theory is proposed for reducing the dimension of the Hamiltonian matrix. Additionally, we adopt a non-linear Poisson equation solver with no analytical approximation in this software. The software facilitates seamless integration with external tools for geometry and mesh generation and post-processing. In this paper, we present the main capabilities and workflow by demonstrating with a simulation for the carbon nanotube field-effect transistor (CNTFET).

本工作提出一款基于Python的开源库Jiezi，可在原子尺度上模拟纳米器件的电子输运特性。该库的核心特性在于其核心算法：非平衡格林函数（non-equilibrium Green's function, NEGF）方法与泊松方程求解器的自洽耦合。除可基于经验参数为传统材料构建紧束缚（tight-binding, TB）哈密顿量外，该库还提供了一套完备的基于瓦尼尔（Wannier）的哈密顿矩阵构建框架，能够支持新型材料及其异质结构的相关研究。为加快NEGF系统的求解效率，本研究提出了一种基于重整化理论的方法以缩减哈密顿矩阵的维度。此外，本软件采用了无解析近似的非线性泊松方程求解器。该软件可与外部几何建模、网格生成及后处理工具实现无缝集成。本文以碳纳米管场效应晶体管（CNTFET）的模拟仿真为例，介绍了该库的核心功能与运行流程。

搜集汇总

背景与挑战

背景概述

Jiezi是一个基于Python的开源软件库，专门用于模拟原子级纳米器件的电子输运性质，其核心算法结合了非平衡格林函数方法和泊松方程求解器，以自洽方式实现高效模拟。该软件支持紧束缚哈密顿量和Wannier基哈密顿量构建，便于研究新型材料及其异质结构，并通过重整化理论加速计算，同时提供与外部几何、网格生成和后处理工具的无缝集成。示例应用包括碳纳米管场效应晶体管的模拟，展示了软件的主要功能和流程。