Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo
Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo
We describe the implementation of the frozen-orbital and downfolding approximations in the auxiliary-field quantum Monte Carlo (AFQMC) method. These approaches can provide significant computational savings, compared to fully correlating all of the electrons. While the many-body wave function is never explicit in AFQMC, its random walkers are Slater determinants, whose …