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. 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.
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
Derives static effective Hamiltonians via cRPA and mRPA downfolding with double-counting corrections and compares performance on benzene ground state and bond dissociation curves.
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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Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
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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.