A quantum algorithm estimates the static structure factor via Bloch-basis density operator block encoding and amplified Hadamard test, plus adaptive binary search for the infrared fitting window, to mitigate finite-size errors with ilde{O}(N_b N_k)^3 cost and ilde{O}(N_b N_k) qubits.
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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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Fault tolerant computation of the static structure factor and finite size effects
A quantum algorithm estimates the static structure factor via Bloch-basis density operator block encoding and amplified Hadamard test, plus adaptive binary search for the infrared fitting window, to mitigate finite-size errors with ilde{O}(N_b N_k)^3 cost and ilde{O}(N_b N_k) qubits.
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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.