Importance-sampling FCIQMC: Solving weak sign-problem systems

Abstract

We investigate the exact full configuration interaction quantum Monte Carlo algorithm (without the initiator approximation) applied to weak sign-problem fermionic systems, namely, systems in which the energy gap to the corresponding sign-free or “stoquastized” state is small. We show that the minimum number of walkers required to exactly overcome the sign problem can be significantly reduced via an importance-sampling similarity transformation even though the similarity-transformed Hamiltonian has the same stoquastic gap as the untransformed one. Furthermore, we show that in the off-half-filling Hubbard model at U/ t = 8, the real-space (site) representation has a much weaker sign problem compared to the momentum space representation. By applying importance sampling using a Gutzwiller-like guiding wavefunction, we are able to substantially reduce the minimum number of walkers in the case of 2 × ℓ Hubbard ladders, enabling us to get exact energies for sizable ladders. With these results, we calculate the fundamental charge gap Δ Efund = E( N + 1) + E( N − 1) − 2 E( N) for the ladder systems compared to strictly one-dimensional Hubbard chains and show that the ladder systems have a reduced fundamental gap compared to the 1D chains.