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.

量子输运在现代电子学中具有深远应用价值，其可实现对量子点等纳米尺度系统中电流的精准调控。本文中我们推出TINIE：一款当前领先的量子输运模拟框架，可基于朗道尔-布蒂克尔形式体系（Landauer-Büttiker formalism）高效开展第一性原理计算。TINIE的计算功能集涵盖透射率、电导率以及流经任意多终端二维输运器件的电流计算，同时附带可实现局域态密度计算的辅助工具。TINIE的适用范围覆盖从宽能带近似计算到受外磁场作用的体系研究等诸多场景。TINIE的未来发展方向涵盖二维腔、量子点以及分子结等体系的模拟研究。该软件包基于Python 3.6编写，其文档完善的模块化架构旨在打造一个便于持续拓展与迭代开发的平台。借助TINIE，研究人员可获取量子器件中杂质与缺陷效应的具体信息，尤其适用于弹道输运与扩散输运区间的相关研究。