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Welcome to WavePacket

WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics for distinguishable particles. It can be used to solve one or more (i.e. coupled channels) time-independent or time-dependent linear Schrödinger equations. Optionally accounting for the interaction with external electric fields (semiclassical dipole approximation), WavePacket can simulate modern experiments using ultrashort laser pulses, including quantum optimal control. Thus it can be used as a flexible tool for many simulation tasks in photoinduced physics, chemistry, and in related fields. The extended graphical capabilities allow visualization of wavepacket dynamics 'on the fly', including Wigner transforms to phase space. WavePacket is especially suitable for teaching of quantum mechanics in physics, chemistry, and scientific computing.

Physics & Numerics

In order to solve Schrödinger's equations, as well as classical, quantum classical and quantum Liouville equations in an efficient and accurate manner, WavePacket has a set of numerical standard techniques built-in. Being very versatile, it allows for a choice of various Hamiltonian operators, different initial states as well as different boundary conditions. Moreover, WavePacket can also be used to solve sets of coupled(!) Schrödinger or Liouville equations occuring for problems featuring fast and slow degrees of freedom (or light and heavy particles). In particular, it allows to simulate nonadiabatic transitions of heavy particles' wavefunctions ocurring predominantly at (avoided) crossings or (conical) intersections of light particles' eigenenergy hypersurfaces. Learn more ...

Demonstration examples

Many worked-out examples illustrating the use of the WavePacket simulation tools are available. Along with complete input and output files as well as animated graphics, they serve to introduce new users to the capabilities of the WavePacket program package. All of the demos here are also included in the download. Learn more ...

Matlab/Octave version (mature)

This is our mature version, recommended for routine use.
See here for a comparison of the two different versions.

• To learn more about this version, have a look at our wiki pages
• Official version 7.2.1 released on 23-Jan-2024, see our blog
• To get the latest version of the codes, we recommend our git repository
• To report bugs or to request new features, visit our ticket system
• To obtain the latest news, you may want to subscribe to our mailing list

More details can be also found in our series of WavePacket/WaveTrain publications.

Main developers: Burkhard Schmidt (WIAS and FU Berlin) and Leonardo Araujo (TU München)

C++/Python version (experimental)

This is our experimental version, which aims at rewriting WavePacket in an object-oriented, more generic way.
See here for a comparison of the two different versions.

• To learn more about this version, have a look at our wiki pages
• Official version 0.3.6 released on 06-May-2024
• To get the latest version of the codes, we recommend our git repository
• To report bugs or to request new features, visit our ticket system
• To obtain the latest news, you may want to subscribe to our mailing list

Main developer: Ulf Lorenz

WaveTrain, Python only (stable)

As a complement to the two versions of WavePacket described above, we are also offering a special version named WaveTrain, which strongly builds on low-rank tensor train decomposition techniques.
Within the strict limitation of this version to systems with a chain-like topology with nearest-neighbor interactions only, it has the potential to break the curse of dimensionality, i.e. to overcome the exponential growth of the computational effort with the number of degrees of freedom.

• Note that this sub-project mirrors our WaveTrain project at GitHub
• Official version 1.0.1 released on 21-Nov-2022, see also here
• To get the latest version of the codes, we recommend our git repository
• To report bugs or to request new features, visit our ticket system

More details can be also found in our series of WavePacket/WaveTrain publications.

Main developers: Burkhard Schmidt (WIAS and FU Berlin), Jerome Riedel (FU Berlin), and Patrick Gelss (ZIB and FU Berlin)

References etc.

• Authors
• History
• References
• Web links

Screenshots

So far, only from our Matlab version ...

Wavepacket approaching a conical intersection: Surface plot of adiabatic potentials and initial density

Squeezed state of a harmonic oscillator: Wigner quasi-distribution with position and momentum densities as marginals

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Project Admins:

• Burkhard Schmidt
• Ulf Lorenz

Any help in further development is highly acknowledged!

Hosted at SourceForge since 03-Sep-2008