Skip to content
View lukaswittmann's full-sized avatar
🔬
🔬
29 followers · 26 following

Highlights

  • Pro

Organizations

@dftd4 @grimme-lab

Block or report lukaswittmann

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Please don't include any personal information such as legal names or email addresses. Maximum 100 characters, markdown supported. This note will be visible to only you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse
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.

E-Mail   Website   Youtube   LinkedIn

Pinned Loading

  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