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. 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 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 ...
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 stable version, recommended for routine use
Main developer: Burkhard Schmidt (FU Berlin)
This is our experimental version, which aims at rewriting WavePacket in an object-oriented way.
Main developer: Ulf Lorenz (U Potsdam)
So far, only from our Matlab version ...
Any help in further development is highly acknowledged!
Hosted at SourceForge since 03-Sep-2008