wavefunction_analysis documentation

wavefunction_analysis is a Python package for quantum chemistry developed by Zheng Pei at CC-ATS group. It provides tools for analyzing and manipulating wavefunctions, including functionalities for computing various properties and visualizations. It also includes optimization algorithms for electronic structures based on Grassmann manifolds. Besides, it offers embedding techniques for multiscale simulations of electronic states. Molecular dynamics simulations are supported as well. The other major feature considers spin model Hamiltonian simulations using various numerical methods such as matrix product states, monte carlo, and quantum computing. It dependes on the PySCF package for quantum chemistry computations; qutip for spin model Hamiltonian simulations; and cirq for quantum computing simulations. Numpy, opt_einsum, and scipy are used for numerical matrix computations.

Check out the Usage section for further information.

Contents:

• Usage
  • Installation
• wavefunction_analysis package
  • wavefunction_analysis.dynamics package
  • wavefunction_analysis.embedding package
  • wavefunction_analysis.opt package
  • wavefunction_analysis.plot package
  • wavefunction_analysis.polariton package
  • wavefunction_analysis.property package
  • wavefunction_analysis.spins package
  • wavefunction_analysis.utils package

Note

This project is under active development. Please refer to the GitHub repository for the latest updates and contributions.