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@dftd4 @grimme-lab
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lukaswittmann/README.md
👋 Hello there!
I'm Lukas, a passionate theoretical scientist who finds joy in developing theories and algorithms that try to capture the complex physical nature of chemistry. I also often come up with silly ways to parallelize unnecessary steps and scripts.

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  1. r2scan-double-hybrids r2scan-double-hybrids Public

    Dispersion-Corrected r²SCAN-Based Double-Hybrid Functionals: ORCA input files, functional, and dispersion correction parameters for the dispersion-corrected r²SCAN-based double-hybrid functionals, …

    3 1

  2. molecular-dynamics-sim molecular-dynamics-sim Public

    Molecular dynamics simulator I programmed in order to understand MD in more detail. Periodic boundary conditions, energy minimizer, thermostat and barostat, aswell as a correct physical scale and f…

    Fortran 4

  3. brusselator brusselator Public

    The Brusselator is a theoretical model for a type of autocatalytic reaction. This project aims aims to solve the brusselator equations and apply them to a two-dimensional cellular automaton.

    Python 2

  4. hartree-fock hartree-fock Public

    The Hartree-Fock algorithm, a method for approximating the wave function and energy of a quantum many-body system by assuming that the exact N-body wave function of the system can be adequately des…

    Fortran 1