DMC Equation of State¶

Calculating the Equation of State (EOS) involves computing the energy at different volumes.

Workflow¶

1. Generate Structures: Create supercells with different lattice constants (volumes).
2. VMC & Optimization: For each volume, optimize the wavefunction (or at least the Jastrow).
3. DMC: Run DMC for each volume.
4. Fit: Fit the Energy vs. Volume data to an EOS (e.g., Murnaghan or Birch-Murnaghan) to extract the equilibrium volume and bulk modulus.