Theory2 Numerical Physics

Execute numerical physics computations using the Theory2 CLI.

Quantum Chemistry

Calculate molecular energies using various methods:

# Hartree-Fock (fastest)
/home/mikeb/theory2/.venv/bin/theory --json numerical quantum-chemistry \
  --molecule="H2O" --method=hf --basis=def2-svp

# DFT with B3LYP functional
/home/mikeb/theory2/.venv/bin/theory --json numerical quantum-chemistry \
  --molecule="H2O" --method=dft --xc=b3lyp --basis=def2-svp

# CCSD (most accurate)
/home/mikeb/theory2/.venv/bin/theory --json numerical quantum-chemistry \
  --molecule="CH4" --method=ccsd --basis=cc-pVDZ

Molecule Formats

Shortcuts: H2O, CH4, NH3, CO2, H2, N2, O2

XYZ format:

"H 0 0 0; H 0 0 0.74"
"O 0 0 0; H 0.757 0.587 0; H -0.757 0.587 0"

Available Basis Sets

• sto-3g (minimal, fast)
• 6-31G (split-valence)
• cc-pVDZ (correlation consistent)
• def2-svp (balanced accuracy/speed)

Quantum Circuits

Create and simulate quantum circuits:

# Bell state with measurements
/home/mikeb/theory2/.venv/bin/theory --json numerical quantum-circuit \
  --circuit=bell --shots=1024

# GHZ state with statevector
/home/mikeb/theory2/.venv/bin/theory --json numerical quantum-circuit \
  --circuit=ghz3 --statevector

# Check GPU availability
/home/mikeb/theory2/.venv/bin/theory --json numerical gpu-status

Argument Parsing

1. quantum-chemistry or qchem: Run molecular calculation

   • --molecule: Required
   • --method: hf, dft, ccsd
   • --basis: Basis set
   • --xc: DFT functional

2. quantum-circuit or circuit: Run quantum simulation

   • --circuit: bell, ghz3, ghz4
   • --shots: Measurement count
   • --statevector: Return amplitudes

Always use --json for structured output.