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.

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package is the offspring of a longer history of development, there is also a maintained Matlab implementation and a superseded C++ implementation.

Introduction

• Getting started
• Architecture overview
  • Common concepts
  • Packages
• Representation of states
  • FBR representation
  • DVR representation
  • Weighted DVR representation
  • Multidimensional grids
  • Density operators

Demos for typical usages

• Schrödinger cat states
  • General setup
  • Wave functions
  • Density operators

API

• API Reference
  • wavepacket
    • Submodules
      • wavepacket.builder
      • wavepacket.expression
      • wavepacket.grid
      • wavepacket.operator
      • wavepacket.solver
      • wavepacket.testing
      • wavepacket.typing
    • Exceptions
    • Classes
    • Functions
    • Package Contents
      • BadFunctionCall
      • BadGridError
      • BadStateError
      • ExecutionError
      • InvalidValueError
      • Gaussian
      • PlaneWave
      • log()

Useful links

• Project homepage
• Wavepacket wiki

Features

• Uses the DVR approximation, which allows you to define potentials directly as functions in real space.

• Directly solves the differential equations numerically. This scales poorly to large systems, but is easy to use.

• Most of the code handles wave functions and density operators on the same footing, allowing you to move easily between closed and open quantum systems.

• You can easily define complex setups: Want to use an ensemble of random thermal wave functions? Summing over all quantum numbers m for a given initial angular momentum? No problem.

Bugs / Requests

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