Equilibrium quantum many-body methods are encoders from admissible states to represented variables, with exact decoders existing precisely when tasks are constant on encoder fibers.
A simple, exact density-functional-theory embedding scheme,
4 Pith papers cite this work. Polarity classification is still indexing.
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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.
An adaptive damping and DIIS protocol stabilizes QmDFT embedding with hybrid functionals on 10 PAHs, yielding LDA agreement with FCI for ground states and B3LYP agreement with experimental gaps while bypassing explicit excited-state computations.
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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Full-State and Reduced-Moment Encodings: A Representation-Level View of Equilibrium Quantum Many-Body Theory
Equilibrium quantum many-body methods are encoders from admissible states to represented variables, with exact decoders existing precisely when tasks are constant on encoder fibers.
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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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QmDFT for Polycyclic Aromatics: Balancing Embedding Ground-State Fidelity and Experimental Gap Estimation
An adaptive damping and DIIS protocol stabilizes QmDFT embedding with hybrid functionals on 10 PAHs, yielding LDA agreement with FCI for ground states and B3LYP agreement with experimental gaps while bypassing explicit excited-state computations.
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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.