LR-SCI-PT with second-order Epstein-Nesbet corrections improves static polarizabilities toward FCI limits for small molecules but preserves the parent pole structure, limiting it to static properties.
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CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
citing papers explorer
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Perturbatively Corrected Linear Response Selected Configuration Interaction
LR-SCI-PT with second-order Epstein-Nesbet corrections improves static polarizabilities toward FCI limits for small molecules but preserves the parent pole structure, limiting it to static properties.
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Don't Get Your Kroneckers in a Twist: Gaussian Processes on High-Dimensional Incomplete Grids
CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
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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.