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.
Density matrix embedding: A simple alternative to dynamical mean-field theory,
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Imaginary-time evolution in coupled-cluster theory reaches standard amplitude solutions when they exist but supplies additional regularization information via minima of a newly defined energy variance.
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.
ibDET allows dense Brillouin-zone sampling in EOM-CCSD, cutting finite-size errors and yielding 0.27 eV MAE to experimental band gaps on ten semiconductors and insulators.
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
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.
A commutativity-based dynamic ansatz within DMET enables ground-state simulations of molecules up to 144 qubits using at most 20 qubits at a time with improved accuracy and lower gate counts than standard approaches.
The paper establishes an exact N-centered ensemble DFT formalism unifying neutral and charged excitations and introduces three practical strategies: weight-dependent scaling of ground-state functionals, quasi-degenerate ensemble perturbation theory, and quantum bath embedding for excited states.
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.
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Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory
ibDET allows dense Brillouin-zone sampling in EOM-CCSD, cutting finite-size errors and yielding 0.27 eV MAE to experimental band gaps on ten semiconductors and insulators.