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Burkhard Schmidt Ulf Lorenz

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 is especially suited to simulate modern experiments using ultrashort laser pulses on ps/fs/as timescales. 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 in an efficient and accurate way, WavePacket has a set of numerical standard techniques built-in. Being very versatile, it allows for a choice of various Hamiltonian operators, different initial wavefunctions as well as different boundary conditions. Moreover, WavePacket can also be used to solve sets of coupled(!) Schrödinger 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 ...

Demo 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 version (stable)

This is our stable version, recommended for routine use

  • To learn more about this version, have a look at our Wiki pages
  • To get the codes of this version, download them from our SVN repository
  • To report bugs or to request new features, visit our ticket system
  • Latest version 4.9.0 released on 06-Mar-2013, see latest news.

C++ version (experimental)

This is our experimental version, which aims at rewriting WavePacket in an object-oriented way.

  • To learn more about this version, have a look at our Wiki pages
  • To get the codes of this version, download them from our SVN repository
  • To report bugs or to request new features, visit our ticket system
  • Latest version 0.0.3 relased on 13-Apr-2014, see latest news

References

Screenshots

So far, only from our Matlab version ...

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Matlab console window with logfile output generated during a quantum wavepacket propagation
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Squeezed state of a harmonic oscillator: Wigner quasi-distribution with position and momentum densities as marginals
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Wavepacket approaching a conical intersection: Surface plot of adiabatic potentials and initial density
 

Project Admins:

Any help in further development is highly acknowledged!

Hosted at SourceForge since 03-Sep-2008


Related

Wiki: Demos.Main
Wiki: Numerics.Main
Wiki: References.Authors
Wiki: References.Citation
Wiki: References.History
Wiki: References.Links
Wiki: References.References