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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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.
citing papers explorer
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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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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
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.