Stochastic cluster expansion is extended to excited states by reconstructing energy differences from reduced-rank calculations on a minimal frontier chemical subspace treated exactly plus stochastic sampling of the orbital environment.
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Entanglement structure provides a natural distributed representation for quantum wavefunctions that reduces Hamiltonian applications to local contractions and enables near-linear scaling in simulations.
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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Stochastic Cluster Expansion for Excited State Energies
Stochastic cluster expansion is extended to excited states by reconstructing energy differences from reduced-rank calculations on a minimal frontier chemical subspace treated exactly plus stochastic sampling of the orbital environment.
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Entanglement-informed distributed wavefunction approach to scalable quantum many-body systems
Entanglement structure provides a natural distributed representation for quantum wavefunctions that reduces Hamiltonian applications to local contractions and enables near-linear scaling in simulations.
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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.