Wavepacket documentation

Wavepacket allows you to easily set up and simulate smaller quantum systems. It is particularly well suited for small molecule molecular dynamics or for teaching. See Getting started for an introduction into the code.

The current Python package is the offspring of a longer history of development, there is also a maintained Matlab implementation and a superseded C++ implementation.

Features

Uses the DVR approximation, which allows you to define potentials directly as functions in real space. See Representation of states for more information.
Directly solves the differential equations numerically. This is slower than clever methods like MCTDH, but easier to use.
Most functions accept wave functions as well as density operators, allowing you to move between closed and open quantum systems with few code changes.
You can easily define complex setups:

Want to use an ensemble of random thermal wave functions? Can be easily done (see Representing states at finite temperature).

Summing over all magnetic quantum numbers m for a given initial angular momentum? No problem (see Pendular states).

Bugs / Requests

If you find a bug, have a feature request, or even need support, feel free to use the issue tracker.