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Jiezi: An open-source Python software for simulating quantum transport based on non-equilibrium Green's function formalism
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DOI：10.1016/j.cpc.2024.109251.png)
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Abstract
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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).
Keywords:
Quantum transport simulation
Non-equilibrium Green's function
Maximally localized Wannier functions
Renormalize
Non-linear Poisson's equation
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