Software

Scantelligent

I have developed the Python software Scantelligent to run various lab devices in concert, perform STM measurements in a more automated fashion and perform advanced multifrequency and intermodulation experiments. More info will come soon. Link to the Github repository

Scanalyzer

I have developed the Python software Scanalyzer to analyze STM measurement data. Although not as powerful as established tools like WSxM and Gwyddion, I have made it to more easily toggle through large amounts of data and to more quickly process scans and spectra. More info will come soon. Link to the Github repository

MathemaTB

MathemaTB is a quantum chemistry (tight-binding) package written in the Wolfram language, with comprehensive tools to calculate the electronic structure of all kinds of molecules, structures, and solids. Calculations can be done in 0D, 1D, 2D and 3D. It is particularly powerful in terms of orbital- and symmetry-projected local density of states and band structure plotting capabilities, as well as (molecular and crystal) orbital plotting.

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]

Regrettably, the many scientific endeavors on my career path have kept me from maintaining the package, and it can be classified as abandonware. I have still implemented non-equilibrium Green's Function technique algorithms for addressing charge transport through structures and we have published on these calculations, but we failed to push a new version of the package.

My hope is to one day absorb the MathemaTB functionality into a Python package together with the tools I have written to analyze VASP calculations, host a repositoray and have it interface well with established open-source electronic structure packages like pymatgen, ASE and Atomate/AiiDA.