Chemical properties and symmetries, not variational energy, should guide UHF trial selection for ph-AFQMC on iron-sulfur clusters, yielding accurate energies despite suboptimal sampling and bias compensation.
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SZ-LCT uses a BCH-expanded unitary transformation with a generator chosen to minimize non-seniority-zero Hamiltonian elements, achieving submilliHartree accuracy for strongly correlated electrons at O(N^8/n_c) scaling.
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Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
Chemical properties and symmetries, not variational energy, should guide UHF trial selection for ph-AFQMC on iron-sulfur clusters, yielding accurate energies despite suboptimal sampling and bias compensation.
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Seniority-zero Linear Canonical Transformation Theory
SZ-LCT uses a BCH-expanded unitary transformation with a generator chosen to minimize non-seniority-zero Hamiltonian elements, achieving submilliHartree accuracy for strongly correlated electrons at O(N^8/n_c) scaling.