Vayesta Documentation

Vayesta is a Python package for performing state of the art wave function-based quantum embedding simulations of ab initio molecules and solids, as well as lattice models.

Contents:

• Introduction
  • Features
• Installation
  • Installing with pip
  • Installation from Source
  • Running Tests
• Quickstart
  • Density-Matrix Embbeding Theory (DMET)
    • Simple Molecule
    • Density-Matrices
    • Hubbard Model in 1D
  • Wave Function Based Embedding (EWF)
    • Water Molecule
    • Cubic Boron Nitride (cBN)
  • Defining Fragments
    • Fragmentation
    • Adding Fragments
  • Parallel Computing with MPI
    • Running an MPI Job
    • Additional Considerations
  • Dumping Cluster Hamiltonians
• FAQ
  • Installing OpenBLAS from source
  • Installing mpi4py
• API
  • Basic
    • vayesta.dmet package
    • vayesta.edmet package
    • vayesta.ewf package
  • Advanced
    • vayesta.core package
    • vayesta.lattmod package
    • vayesta.libs package
    • vayesta.misc package
    • vayesta.mpi package
    • vayesta.rpa package
    • vayesta.solver package