A heterogeneous quantum-classical method simulates protein-ligand complexes of 11,608 and 12,635 atoms with fragment energies matching coupled-cluster accuracy, achieving over 40 times larger systems and up to 210 times better accuracy than prior work.
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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.
Improving broken-symmetry trial wavefunctions in phaseless AFQMC for Fe-S clusters can worsen energy accuracy until high fidelity, linked to measurement trial selection and suggesting error cancellation in HF-based results.
citing papers explorer
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Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
A heterogeneous quantum-classical method simulates protein-ligand complexes of 11,608 and 12,635 atoms with fragment energies matching coupled-cluster accuracy, achieving over 40 times larger systems and up to 210 times better accuracy than prior work.
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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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Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
Improving broken-symmetry trial wavefunctions in phaseless AFQMC for Fe-S clusters can worsen energy accuracy until high fidelity, linked to measurement trial selection and suggesting error cancellation in HF-based results.