Phaseless auxiliary-field quantum Monte Carlo in the Hartree-Fock-Bogoliubov manifold

Abstract

We formulate and implement the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method in the Hartree-Fock-Bogoliubov (HFB) manifold for systems with strong pairing correlations. Our formulation introduces a more flexible representation of HFB walkers with an explicit analytical expression for the normalization factor derived from the representation matrix with respect to the reference vacuum. We also extend our previously developed stochastic gauge formalism from the Slater determinant manifold to the HFB framework, providing additional flexibility for controlling stochastic fluctuations. Benchmark calculations for the Richardson model demonstrate the accuracy and numerical stability of the method.