AFQMC/NOCI self-refinement selects determinants from the AFQMC random walk to build compact multi-determinant trial states, achieving chemical accuracy for weakly correlated molecules.
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Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
AFQMC/NOCI self-refinement selects determinants from the AFQMC random walk to build compact multi-determinant trial states, achieving chemical accuracy for weakly correlated molecules.