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This MD-Simulation was made for the course Statistical Physics and Computer Simulationat ETH Zurich by Jonas Luther and Rafael Steiner.

The given task was to transform an MD simulation with a classical Lennard-Jones potentialto an ab initio simulation.

We chose to use psi4 as the library to perform our ab initio calculations.

Current Status of the Project

• This Project is still under construction and there will soon be coming more changes to the program.Keep an eye on the repository to stay updated.

Results

• Classical MD-Simulation with 1000 Lennard-Jonesium potential over the time span of 1ps

• Ab-Initio Simulation of 48 Helium atoms over a time span of 50 fs

• Ab-Initio Simulation of 64 H2 molecules over a time span of 50 fs

• Ab-Initio Simulation of 27 Molecules H2/O2 mixture over a time span of 50 fs

How to run

• install all the required dependencies:

  • C++ 17:
    • glm 0.9.9.9
  • Python 3.8:
    • matplotlib 3.3.4
    • numpy 1.19.2
    • psi4 1.4rc2.dev99+c4c438c
    • mendeleev 0.5.2

• create a folder calledtmp at the root of the project

• build the project located at./mdatom-main/CMakeLists.txt with CMake

• run the python script main.py in the ab_initio folder

• run mdatom with the file./mdatom-main/input.txt as the argument

Additional features

• In each frame of the simulation a PNG of the current state is created in the./animation folder.These files can be converted into an MP4output_name.mp4 with ffmpeg by runningffmpeg -r 10 -i frame%d.png output_name.mp4in the ./animation`folder.