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CHAMP and Quantum Package

This set of tutorials demonstrates the interoperability between Quantum Package (QP) and CHAMP using the TREXIO file format.

Overview

Quantum Package is used as the wavefunction generator, providing high-quality trial wavefunctions (Hartree-Fock, DFT, or CIPSI expansions). CHAMP is then used to perform Quantum Monte Carlo (QMC) calculations (VMC and DMC) using these wavefunctions.

Tutorials in this Series

  1. Ground State Calculation

    • Learn the basic workflow: Generating a single-determinant wavefunction (HF/DFT) for a water molecule in QP, exporting it to TREXIO, and running VMC/DMC in CHAMP.
    • Covers basis set setup, geometry optimization (in QP), and Jastrow optimization (in CHAMP).

  2. Excited States Calculation

    • Advanced workflow for excited states: Using CIPSI in QP to generate multi-determinant wavefunctions for ground and excited states (\(COH_2\)).
    • Covers state-specific export to TREXIO and optimizing wavefunctions for specific electronic states in CHAMP.