Junyan Zhu , Jiang Cao , Chen Song , Bo Li , Zhengsheng Han
{"title":"杰子:基于非平衡格林函数形式主义模拟量子输运的开源 Python 软件","authors":"Junyan Zhu , Jiang Cao , Chen Song , Bo Li , Zhengsheng Han","doi":"10.1016/j.cpc.2024.109251","DOIUrl":null,"url":null,"abstract":"<div><p>We present a Python-based open-source library named <span>Jiezi</span>, which provides the means of simulating the electronic transport properties of nanoscaled devices on the atomistic level. The key feature of <span>Jiezi</span> 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).</p></div><div><h3>Program summary</h3><p><em>Program Title:</em> Jiezi</p><p><em>CPC Library link to program files:</em> <span>https://doi.org/10.17632/nk79kbtww4.1</span><svg><path></path></svg></p><p><em>Developer's repository link:</em> <span>https://github.com/Jiezi-negf/Jiezi</span><svg><path></path></svg></p><p><em>Licensing provisions:</em> GPLv3</p><p><em>Programming language:</em> Python</p><p><em>Nature of problem:</em> Simulates the quantum transport property of nano-scaled transistors based on the predefined device structure and the material composition.</p><p><em>Solution method:</em> Solves the coupled Schrödinger equation and Poisson equation by NEGF and finite element method.</p></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":null,"pages":null},"PeriodicalIF":7.2000,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0010465524001747/pdfft?md5=ab8916061cc89c6369f91c496a5a9fcc&pid=1-s2.0-S0010465524001747-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Jiezi: an open-source Python software for simulating quantum transport based on non-equilibrium Green's function formalism\",\"authors\":\"Junyan Zhu , Jiang Cao , Chen Song , Bo Li , Zhengsheng Han\",\"doi\":\"10.1016/j.cpc.2024.109251\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>We present a Python-based open-source library named <span>Jiezi</span>, which provides the means of simulating the electronic transport properties of nanoscaled devices on the atomistic level. The key feature of <span>Jiezi</span> 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).</p></div><div><h3>Program summary</h3><p><em>Program Title:</em> Jiezi</p><p><em>CPC Library link to program files:</em> <span>https://doi.org/10.17632/nk79kbtww4.1</span><svg><path></path></svg></p><p><em>Developer's repository link:</em> <span>https://github.com/Jiezi-negf/Jiezi</span><svg><path></path></svg></p><p><em>Licensing provisions:</em> GPLv3</p><p><em>Programming language:</em> Python</p><p><em>Nature of problem:</em> Simulates the quantum transport property of nano-scaled transistors based on the predefined device structure and the material composition.</p><p><em>Solution method:</em> Solves the coupled Schrödinger equation and Poisson equation by NEGF and finite element method.</p></div>\",\"PeriodicalId\":285,\"journal\":{\"name\":\"Computer Physics Communications\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":7.2000,\"publicationDate\":\"2024-05-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0010465524001747/pdfft?md5=ab8916061cc89c6369f91c496a5a9fcc&pid=1-s2.0-S0010465524001747-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computer Physics Communications\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0010465524001747\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Physics Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010465524001747","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
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).
Program summary
Program Title: Jiezi
CPC Library link to program files:https://doi.org/10.17632/nk79kbtww4.1
Nature of problem: Simulates the quantum transport property of nano-scaled transistors based on the predefined device structure and the material composition.
Solution method: Solves the coupled Schrödinger equation and Poisson equation by NEGF and finite element method.
期刊介绍:
The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper.
Computer Programs in Physics (CPiP)
These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged.
Computational Physics Papers (CP)
These are research papers in, but are not limited to, the following themes across computational physics and related disciplines.
mathematical and numerical methods and algorithms;
computational models including those associated with the design, control and analysis of experiments; and
algebraic computation.
Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.