Hybrid QSCI method with LCNot-UCCSD ansatz and RBM-based configuration recovery enables NISQ-era molecular simulations, demonstrated on small molecules and DMET-embedded protein-ligand systems.
Numerically exact configuration interaction at quadrillion-determinant scale,
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COO co-optimizes orbitals with TrimCI to absorb many-body correlations into the basis, cutting determinant count by orders of magnitude for iron-sulfur clusters versus localized bases or DMRG.
Derives static effective Hamiltonians via cRPA and mRPA downfolding with double-counting corrections and compares performance on benzene ground state and bond dissociation curves.
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.
citing papers explorer
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Bridging the NISQ and Fault-Tolerant Regimes: Generative-ML-Assisted Quantum Selected CI for Molecular Simulations
Hybrid QSCI method with LCNot-UCCSD ansatz and RBM-based configuration recovery enables NISQ-era molecular simulations, demonstrated on small molecules and DMET-embedded protein-ligand systems.
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Absorbing Many-Body Correlations into Core-Optimized Orbitals
COO co-optimizes orbitals with TrimCI to absorb many-body correlations into the basis, cutting determinant count by orders of magnitude for iron-sulfur clusters versus localized bases or DMRG.
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Static Effective Hamiltonians for Molecular Systems through RPA-based downfolding
Derives static effective Hamiltonians via cRPA and mRPA downfolding with double-counting corrections and compares performance on benzene ground state and bond dissociation curves.
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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.