Importance-sampling FCIQMC: solving weak sign-problem systems

Niklas Liebermann, Khaldoon Ghanem, Ali Alavi
2022 Journal of Chemical Physics  
We investigate the exact FCIQMC 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
more » ... med 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 reduce the minimum number of walkers substantially in the case of $2 \times \ell$ Hubbard ladders, enabling us to get exact energies for sizeable ladders. With these results, we calculate the fundamental charge gap $\Delta E^{\mathrm{fund}}=E(N+1)+E(N-1)-2 E(N)$ 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.
doi:10.1063/5.0107317 pmid:36182439 fatcat:s277s26dzfgfnh4m37wk5kdele