CP2K Open Source Molecular Dynamics
CP2K is a state-of-the-art quantum chemistry and solid state physics software to perform simulations of solid state, molecular, material, and biological systems. It provides a framework for modeling methods such as DFT, and supports DFTB, LDA, GGA, MP2, RPA, and many more. The methods of
- D. Golze, N. Benedikter, M. Iannuzzi, J. Wilhelm, and J. Hutter: Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals, Journal of Chemical Physics 146, 034105 (2017)
are implemented in CP2K, see the tutorial.
Hartree: find the NLSE ground state by numerical variation
A little didactical program for finding the minimizer of the 1D Hartree equation (or more precisely the Gross-Pitaevskii equation) in an external potential. You can follow an animated version of the minimization process in GNUplot. Afterwards the convergence behaviour is graphically represented (as number of random trials needed for an energy improvement).
- hartree.c (C99 source code) - you need also the file statisticsscript.gp to be downloaded to the same directory
Usage: Compile with 'gcc -std=c99 -g -o hartree hartree.c -lm'. Create a folder 'field'. Run './hartree'. If you cannot see the animation, check that you have gnuplot-X11 installed. Play with the sourcecode to solve different systems.
Corona: Euler method solving a SIR epidemiological model
A little didactical program applying the Euler algorithm to solve a SIR epidemiological model (a simple description for the spreading of SARS-CoV-2). The evolution of the pandemic will then be displayed in GNUplot.
- corona.zip (C99 source code)
Usage: Unpack the archive, compile with 'gcc -std=c99 -g -o pandemic pandemic.c -lm'. Run './pandemic'. If you cannot see the graph, check that you have gnuplot-X11 installed. Play with the sourcecode to solve different systems.
Mandelbrot: fractal set generator
A little didactical program numerically determining the Mandelbrot set, which will be displayed in GNUplot.
- mandelbrot.tar.gz (C99 source code)
Usage: Unpack the archive, compile with 'gcc -std=c99 -g -o mandelbrot mandelbrot.c -lm'. Run './mandelbrot'. If you cannot see the graph, check that you have gnuplot-X11 installed. Play with the sourcecode to solve other complex number iterations.
ChemEtikett: tool for printing chemical labels
With ChemEtikett Pro you can quickly print simple labels for the chemical laboratory.
- ZIP-Archiv, ca. 0.2 MB (only for Windows operating system)
ChemEtikett Online is a simplified version of ChemEtikett Pro. It can be used to create labels directly in the browser, from which they can be printed.
LaTeX template for problem sheets
This is a template for problem sheets/homework assignments/exam assigments.
- problemsheet.tex (for LaTeX)