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Have you ever wanted to know how electrons "wave" through solids and molecules? Do you want to see how the laws of quantum mechanics dictate whether a material is metallic or semiconducting? Are you interested in seeing how mobile the electrons are in a lattice, or how quantum interference locks them in place? But without tiresome coding and losing track of what's going on in your computer? Well, the answer to all your electronic structure questions might start with an M...
MathemaTB was developed during my time as a PhD candidate at Utrecht University. During this time, I utilized Mathematica to perform electronic structure calculations of increasing complexity for various experimental papers on graphene nanoribbons and Lieb lattices.[2,3] Eventually, I decided to keep developing the assembled pieces of code into a full-blown, general-purpose tight-binding package. This has culminated in the release of MathemaTB.[1] MathemaTB can be downloaded via the following link:
Note that the package, manual and associated paper can be found at Computer Physics Communications. Please acknowledge the tremendous amount of work that has gone into developing MathemaTB by referencing my paper in your work. Thank you!
NOTE (12/29/2019): MathemaTB version 1.1 is released.
Issues with k-grid generation have been resolved. MoleculePlot has been renamed StructurePlot for compatibility with Mathematica version 12, and has the optional argument Interact which helps in identifying atoms within a structure.
The manual will be updated soon.
Files
Files
MathemaTB1v1.zip (all files: version 1.1)
MathemaTB1v1.m (package only: version 1.1)
MathemaTB_tutorial.nb (tutorial notebook only: version 1.0)
old files
MathemaTB.zip (all files: version 1.0)
MathemaTB.m (package only: version 1.0)
The MathemaTB paper
The MathemaTB paper
The MathemaTB manual
The MathemaTB manual
MathemaTB_manual.pdfMathemaTB at the Wolfram Technology Conference 2019
MathemaTB at the Wolfram Technology Conference 2019
Publications
Publications
MathemaTB: A Mathematica package for tight-binding calculations. Peter H. Jacobse, Comp. Phys. Comm. 244 (2019)
Experimental Realization and Characterization of an Electronic Lieb Lattice. Marlou R. Slot, Thomas S. Gardenier, Peter H. Jacobse, Guido C. P. van Miert, Sander N. Kempkes, Stephan J. M. Zevenhuizen, Cristiane Morais Smith, Daniel Vanmaekelbergh, Ingmar Swart, Nat. Phys. 13 (2017)
Tuning Edge State Localization in Graphene Nanoribbons by In-plane Bending. Simon G. Stuij, Peter H. Jacobse, Vladimir Juričić, Cristiane Morais Smith, Phys. Rev. B 92 (2015)
Modeling the Self-Assembly of Organic Molecules in 2D Molecular Layers with Different Structures. Joost van der Lit, Jolien L. Marsman, Rik S. Koster, Peter H. Jacobse, Stephan A. den Hartog, Daniel Vanmaekelbergh, Robertus J. M. Klein Gebbink, Laura Filion, Ingmar Swart, J. Phys Chem. C 120 (2015)
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