Los Alamos National Laboratory

Los Alamos National Laboratory

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Tight-Binding Modeling for Materials at Mesoscale

An open-source package for computational simulations of quantum materials at multiscale in length and time.
  • Schematic display of a magnetic skyrmion

  • Spin texture of a transition-metal oxide heterostructure

  • Edge states of a honeycomb lattice with an orbital-current order

  • Atomic distribution of a bulk transition-metal oxide


  • Dr. Yuan-Yen Tai
  • (505) 665-8413
  • Email

This project was originated to investigate the multiferroic behavior in transition-metal-oxide heterostructures. The Tight-Binding Modeling for Materials at Mesoscale (TBM3) is an open source software package for computational simulations of quantum materials at multiscale in length and time.

The project framework has been designed to also study emergent phenomena in other quantum materials such as:

  • Two-dimensional transition-metal dichalcogenides
  • Graphene
  • Topological insulators
  • Skyrmions in condensed matter

The long-term goal is to enable the package for transport and time-resolved phenomena.

TBM3 is currently a C++-based numerical tool package and a framework for the design and construction of any kind of lattice structures with multi-orbital and spin degrees of freedom.

The Fortran-based portion of the package will be added in the near future. The design of TBM3 is in a highly flexible and reusable framework and the tight-binding parameters can be modeled or informed by DFT calculations. It is currently GPU enabled and the feature of CPU enabled MPI will be added in the future.

  • General lattice input file with orbital information specified
  • General input file for order parameters
  • Simple scripting format for the setting of a quantum mechanical model
  • Taking Wannier parameters as an input source
  • Enabling non-spin polarized and spin polarized calculations
  • Real-space Bogoliubov-de Gennes theory
  • LLG spin dynamic calculations
  • Calculations accelerated by GPU architecture

“Local charge fluctuation enhanced spin-canting of BFO:LSMO heterostructure”, arXiv:1603.03107, Yuan-Yen Tai and Jian-Xin Zhu.