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,
10 Pith papers cite this work, alongside 549 external citations. Polarity classification is still indexing.
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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.
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.
Using DMET to fragment molecules and SQD to solve the fragments on IBM hardware, the authors report ground-state energies for eight ligand-like molecules that agree with DMET-FCI to within about 10⁻⁶ Hartree.
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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Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
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.
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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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Approximating Hartree-Fock theory via an efficiently local reformulation
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.
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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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Advancing Practical Quantum Embedding Simulations via Operator Commutativity Based State Preparation for Complex Chemical Systems
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.
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Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
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.
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Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
Using DMET to fragment molecules and SQD to solve the fragments on IBM hardware, the authors report ground-state energies for eight ligand-like molecules that agree with DMET-FCI to within about 10⁻⁶ Hartree.
- Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory
- Static Effective Hamiltonians for Molecular Systems through RPA-based Downfolding