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@dftd4 @grimme-lab @tblite

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lukaswittmann/README.md
👋 Hi, I'm Lukas!
I'm a passionate theoretical scientist pursuing my PhD, developing theories and algorithms to capture the complex physical nature of chemistry.

Currently, my research focuses on solvation, in particular the development of implicit solvation models from first principles.

I actively contribute to ORCA and various open-source projects, developing in Fortran, C++, and sometimes Python, with an emphasis on quantum chemistry methods and statistical mechanics-based approaches.

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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 1

  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

  5. cosmo_surface_viewer cosmo_surface_viewer Public

    Build colored COSMO/CPCM surfaces from CPCM surface charges using ORCA .cpcm files.

    Python