Full configuration interaction quantum Monte Carlo for accurate $\textit{ab initio}$ nuclear structure calculations: algorithms and calculation details

Abstract

Full configuration interaction quantum Monte Carlo (FCIQMC) is a stochastic many-body solver that has been widely applied to electronic, molecular, and condensed-matter systems. In this work we apply FCIQMC to $\textit{ab initio}$ nuclear structure calculations using interactions derived from chiral effective field theory. We describe the algorithm in detail, including imaginary-time propagation, excitation generation, estimator choices, the initiator approximation with adaptive shift correction, and reduced-density-matrix (RDM) sampling. Benchmark calculations in small model spaces, where deterministic full configuration interaction (FCI) results are available, validate the stochastic calculation of energies, radii, and RDM-based pure estimators. For large model spaces, we analyze the residual finite-walker bias through systematic walker-number convergence and infinite-walker extrapolations. We also demonstrate that FCIQMC can be extended beyond ground-state calculations by computing the low-lying spectrum of $^6$Li.