QMC methods employ random sampling techniques to evaluate integrals and solve differential equations. The two most commonly used QMC methods in catalysis are Variational Monte Carlo (VMC) and Diffusion Monte Carlo (DMC).
- Variational Monte Carlo (VMC): This method involves guessing a trial wave function and optimizing its parameters to minimize the energy expectation value. - Diffusion Monte Carlo (DMC): This method improves upon VMC by allowing the wave function to evolve in imaginary time, which projects out the ground state from the trial wave function.
