Background

Methodology

TBPLaS is build on the tight-binding theory. So you need to a have a general idea of it in order to understand the concepts of TBPLaS. A brief note on the formulation is avaiable at this link. More detailed depiction of the tight-binding theory can be found in textbooks of solid state physics.

If you want to know more about methodology behind TBPLaS, especially the large-scale tight-binding propagation method (TBPM), you may have a look at the following papers:

  1. Modeling electronic structure and transport properties of graphene with resonant scattering centers

    1. Yuan, H. De Raedt, and M. I. Katsnelson, Phys. Rev. B. 82, 115448 (2010)

  2. Excitation spectrum and high-energy plasmons in single-layer and multilayer graphene

    1. Yuan, R. Roldán, and M. I. Katsnelson, Phys. Rev. B 84, 035439 (2011)

  3. Modeling Klein tunneling and caustics of electron waves in graphene

    1. Logemann, K. J. A. Reijnders, T. Tudorovskiy, M. I. Katsnelson, S. Yuan, Phys. Rev. B 91, 045420 (2015)

  4. TBPLaS: a Tight-Binding Package for Large-scale Simulation

    1. Li, Z. Zhan, X. Kuang, Y. Li and S. Yuan, Comput. Phys. Commun. 285, 108632 (2023)

Implementation

An overview on the concepts of TBPLaS, as well as the common workflow, is given in the CPC paper in ref. 4. It will provide the users and developers a general picture of the design philosophy of TBPLaS.