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).
arXiv preprint arXiv:2510.06486 , year=
3 Pith papers cite this work. Polarity classification is still indexing.
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Improving broken-symmetry trial wavefunctions in phaseless AFQMC for Fe-S clusters can worsen energy accuracy until high fidelity, linked to measurement trial selection and suggesting error cancellation in HF-based results.
Adaptive quantum ansatze outperform fixed UCCSD in ph-AFQMC projected energies for stretched H chains while using more compact circuits.
citing papers explorer
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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).
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Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
Improving broken-symmetry trial wavefunctions in phaseless AFQMC for Fe-S clusters can worsen energy accuracy until high fidelity, linked to measurement trial selection and suggesting error cancellation in HF-based results.
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Benchmarking quantum trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo
Adaptive quantum ansatze outperform fixed UCCSD in ph-AFQMC projected energies for stretched H chains while using more compact circuits.