Quantum Monte Carlo: Reduction of time-step error with the wave function correction method

We compare the accuracy and precision of the wave function correction method to that of traditional diffusion quantum Monte Carlo (traditional DQMC) simulations. Direct calculation of corrections to trial wave functions reduces time step error for Be and Ne electronic ground state energies when compared to traditional DQMC results. The fixed-node method is utilized for these fermionic systems, so error due to incorrect node locations is not addressed. This correction DQMC method achieves more accurate energies at larger time steps, promising decreased computational cost to reach a given accuracy. For an optimized Be trial wave function, the statistical uncertainty per unit of computational effort is also reduced relative to traditional DQMC. Correction DQMC utilizes walker feed integrals and growth factors, as reported previously. We illustrate the method in a simple harmonic oscillator example, and we report high accuracy energies for Be and Ne at several time steps.