lukaswittmann Goto Github PK

brusselator

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.

data-science-and-plotting-scripts

My repo for all scripts which I have written and used. Maybe a few are useful for you too.

epidemic-simulation-model

This Project uses a basic SIR (susceptible, infected, recovered) model to describe epidemics and extends this model to be able to describe systems with vaccinations and possibily death. It aims to solve the equations necessary and apply them to a two-dimensional cellular automaton.

eprism3d

The Expanded Package of 3DRISM

gcp

Geometrical Counter-Poise Correction

gray-scott-model

This project aims aims to solve the Gray-Scott equations and apply them to a two-dimensional cellular automaton.

hartree-fock

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 described by a single Slater determinant. The goal of this project is to implement the HF algorithm for the H2 molecule.

lotka-volterra

The Lotka-Volterra equations are a pair of first-order nonlinear differential equations, frequently used to describe the dynamics of predator-prey systems in which two species interact. This project aims aims to solve the Lotka-Volterra equations and apply them to a two-dimensional cellular automaton.

lukaswittmann

molecular-dynamics-sim

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 forcefields for the noble gasses are already implemented and working well. Future steps will include parallelization of the calculation of particle interactions and maybe introducing electrostatics and complex molecules like water.

pomodoro-timer

My Version of a Pomodoro-Timer written in Python and Bash.

qube

QUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.

r2scan-double-hybrids

Dispersion-Corrected r²SCAN-Based Double-Hybrid Functionals: ORCA input files, functional, and dispersion correction parameters for the dispersion-corrected r²SCAN-based double-hybrid functionals, including Pr²SCAN50-D4/NL, Pr²SCAN69-D4/NL, kPr²SCAN50-D4/NL, and wPr²SCAN50-D4/NL.

reciprocal-lattice-calculator-and-visualizer-2d-and-3d

Real and reciprocal lattice calculator and visualizer in 2D and 3D. This project aims to just implement the transformation of 2D surface lattice and 3D lattice to their recirpocal counterpart.

rism-c

Reference site interaction model

schrodinger-equation-potential-well

The goal was to be able to solve the one dimensional Schrodinger’s equation of a particle in a box with a custom potential. This was done by a numeric approach using the Verlet algorithm. The one dimensional solution was then extended to two dimensions.

xtb

Semiempirical Extended Tight-Binding Program Package