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.
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 ...
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 ...
This is our mature version, recommended for routine use.
See here for a comparison of the two different versions.
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)
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.
Main developer: Ulf Lorenz
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.
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)
So far, only from our Matlab version ...
Any help in further development is highly acknowledged!
Hosted at SourceForge since 03-Sep-2008
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