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arXiv · 2509.26309

TBPLaS 2.0: a Tight-Binding Package for Large-scale Simulation

Yunhai Li·Zewen Wu·Miao Zhang·Junyi Wang·Shengjun Yuan
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Abstract

The common exact diagonalization-based techniques to solving tight-binding models suffer from O(N^2) and O(N^3) scaling with respect to model size in memory and CPU time, hindering their applications in large tight-binding models. On the contrary, the tight-binding propagation method (TBPM) can achieve linear scaling in both memory and CPU time, and is capable of handling large tight-binding models with billions of orbitals. In this paper, we introduce version 2.0 of TBPLaS, a package for large-scale simulation based on TBPM. This new version brings significant improvements with many new features. Existing Python/Cython modeling tools have been thoroughly optimized, and a compatible C++ implementation of the modeling tools is now available, offering efficiency enhancement of several orders. The solvers have been rewritten in C++ from scratch, with the efficiency enhanced by several times or even by an order of magnitude. The workflow of utilizing solvers has also been unified into a more comprehensive and consistent manner. New features include spin texture, Berry curvature and Chern number calculation, partial diagonalization for specific eigenvalues and eigenstates, analytical Hamiltonian, and GPU computing support. The documentation and tutorials have also been updated to the new version. In this paper, we discuss the revisions with respect to version 1.3 and demonstrate the new features. Benchmarks on modeling tools and solvers are also provided.

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Yunhai Li, Zewen Wu, Miao Zhang, Junyi Wang, Shengjun Yuan. 2025-09-30. TBPLaS 2.0: a Tight-Binding Package for Large-scale Simulation. https://arxiv.org/abs/2509.26309

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