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.
Distributed implementation of full configuration interaction for one trillion determinants,
5 Pith papers cite this work, alongside 52 external citations. Polarity classification is still indexing.
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TEPID-ADAPT-VQE computes excited-state spectra and potential energy surfaces for H2, LiH, and linear H4 within chemical accuracy using adaptive VQE on a truncated Gibbs state with a single temperature hyperparameter.
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.
Using DMET to fragment molecules and SQD to solve the fragments on IBM hardware, the authors report ground-state energies for eight ligand-like molecules that agree with DMET-FCI to within about 10⁻⁶ Hartree.
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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Quantum simulation of molecular excited-state manifolds and energies using the TEPID-ADAPT-VQE algorithm
TEPID-ADAPT-VQE computes excited-state spectra and potential energy surfaces for H2, LiH, and linear H4 within chemical accuracy using adaptive VQE on a truncated Gibbs state with a single temperature hyperparameter.
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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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Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
Using DMET to fragment molecules and SQD to solve the fragments on IBM hardware, the authors report ground-state energies for eight ligand-like molecules that agree with DMET-FCI to within about 10⁻⁶ Hartree.