TINIE – a software package for electronic transport through two-dimensional cavities in a magnetic field

Quantum transport has far-reaching applications in modern electronics as it enables the control of currents in nanoscale systems such as quantum dots. In this paper we introduce TINIE: a state-of-the-art quantum transport simulation framework, which can efficiently perform first-principle calculations based on the Landauer-Büttiker formalism. The computational repertoire of TINIE includes calculations of transmission, conductivity, and currents running through arbitrary multi-terminal two-dimensional transport devices, with additional tools that enable the computation of the local density of states. The generality of TINIE ranges from wide-band approximation calculations to investigating systems subject to an external magnetic field. The future prospects of TINIE include the simulation of, e.g., two-dimensional cavities, quantum dots, or molecular junctions. The package is written in Python 3.6, and its well-documented modular structure is designed with an intent to create a platform suited for continuous expansion and development. With TINIE it is possible to obtain specific information about the effects of impurities and imperfections in quantum devices, particularly between ballistic and diffusive transport regimes.

量子输运（quantum transport）在现代电子学领域拥有深远的应用价值，可实现对量子点（quantum dots）等纳米尺度系统中电流的精准调控。本文介绍了TINIE：一款当前顶尖的量子输运模拟框架，能够基于朗道尔-布蒂克形式（Landauer-Büttiker formalism）高效开展第一性原理计算（first-principle calculations）。TINIE的计算功能涵盖透射率、电导率以及流经任意多终端二维输运器件的电流计算，同时配备可用于计算局域态密度（local density of states）的配套工具。该框架的通用性极强，可覆盖从宽带近似（wide-band approximation）计算到受外磁场作用的各类体系研究。TINIE的未来发展方向包括二维腔、量子点及分子结（molecular junctions）等体系的模拟研究。该工具包基于Python 3.6编写，其配备完善文档的模块化架构，旨在打造一个便于持续扩展与迭代开发的通用平台。借助TINIE，研究者可获取量子器件中杂质与缺陷效应的详细信息，尤其适用于弹道输运（ballistic transport）与扩散输运（diffusive transport）两种机制间的相关分析。