WavePacket is a toolkit for numerical simulation of distinguishable particles. It can solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, as well as classical or quantum-classical Liouville equations. External electric fields can be added within the semiclassical dipole approximation, thus WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. With its visualization of quantum dynamics generated 'on the fly', WavePacket is suitable for teaching quantum mechanics as well as for research projects, see also the numerous demonstration examples .
The Matlab/Octave version is mature and has been used in production for decades. The C++/Python version has been superseded by https://github.com/ulflor/wavepacket. Using tensor train techniques, the additional WaveTrain package aims at beating the curse of dimensionalit
Features
- Time-independent Schrödinger equation
- Time-dependent Schrödinger equation
- Liouville-von Neumann equation (Lindblad dissipation)
- Quantum-classical dynamics (surface hopping trajectories)
- Optimal control by external fields (semiclassical)
- Dimension reduction by balanced truncation
- Comes with extensive Wiki documentation
- Many demonstration examples with animated graphics
- Matlab/Octave version: Version 7.2.1 released on 23-Jan-2024
- C++/Python version: Version 0.3.6 released on 06-May-2024
- WaveTrain (Python version): Version 1.0.7 released on 11-Feb-2023
- See our first WavePacket publication: https://doi.org/10.1016/j.cpc.2016.12.007
- See our second WavePacket publication: https://doi.org/10.1016/j.cpc.2018.02.022
- See our third WavePacket publication: https://doi.org/10.1002/JCC.26045
- See our WaveTrain publication: https://doi.org/10.1063/5.0147314
Project Samples
