A perturbative CCSD trial wavefunction renders AFQMC size-extensive with negligible bias, matching CISD-level accuracy on small systems while avoiding infrared divergence in the uniform electron gas thermodynamic limit unlike CCSD(T).
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Physical review , volume=
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physics.chem-phtop field · 1 papers
UNVERDICTEDtop verdict bucket · 1 papers
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Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
A perturbative CCSD trial wavefunction renders AFQMC size-extensive with negligible bias, matching CISD-level accuracy on small systems while avoiding infrared divergence in the uniform electron gas thermodynamic limit unlike CCSD(T).