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Calculations

This section describes the different types of calculations that can be performed using CHAMP.

Available Calculation Types

CHAMP supports the following main calculation types:

  • Variational Monte Carlo (VMC):
    Perform VMC calculations to evaluate the energy and other properties of a trial wavefunction.

  • Wavefunction Optimization:
    Optimize the parameters of the trial wavefunction (Jastrow factors, orbitals, coefficients) to minimize energy or variance.

  • Diffusion Monte Carlo (DMC):
    Perform DMC calculations to project out the ground state component of the trial wavefunction, recovering correlation energy.

General Workflow

A typical workflow involves:

  1. Preparation: Generating the initial wavefunction (orbitals, basis sets) using external tools or internal converters.
  2. VMC: Evaluating the quality of the initial wavefunction.
  3. Optimization: Optimizing the Jastrow factor and potentially other parameters.
  4. DMC: Performing a production DMC run for high-accuracy results.

Please refer to the specific subsections for detailed instructions on each calculation type.