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-theart quantum transport simulation framework, which can efficiently perform first-principle calculations based on the Landauer-Buttiker 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. Program summary Program title: TINIE CPC Library link to program files: https://doi .org /10 .17632 /7487cpj9hm .1 Developer's repository link: https://gitlab .com /compphys-public /tinie Licensing provisions: MIT License Programming language: Python 3.6 Nature of problem: Numerical calculation of the properties of a two-dimensional nanoscale electron transport system in a uniform magnetic field (zero or non-zero), specifically the currents running through the reservoirs (leads) coupled to a quantum dot (central region) and the corresponding transmission coefficients. Solution method: The problem solution is split into two stages. The first stage (TINIE_pREpARE stage) prepares the transport system data for the main transport calculation. This data comprise Hamiltonian matrices of the uncoupled reservoirs and quantum dot regions, their respective sets of eigenfunctions and the coupling matrices between the quantum dot and the reservoirs. The second stage (TINIE stage) performs the transport calculation for the given system using the embedding self-energy technique. Additional comments including restrictions and unusual features: The code is restricted to the non-interacting equilibrium transport problems. The code is modular in structure, allowing for easy extension and introduction of different reservoir/ quantum dot/coupling types. Additionally, TINIE is compatible with systems in a non-zero uniform magnetic field. The source code is available at https://gitlab .com /compphys-public /tinie and Python package in https:// pypi .org /project /tinie/. An extensive documentation of the code functionality can be found in the README.and file accompanying the code. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

TINIE is a state-of-the-art quantum transport simulation framework that can efficiently perform various calculations and has a wide range of applications. It supports calculations ranging from transmission and conductivity to local density of states, and can simulate diverse systems while handling impurities and imperfections.