Clifford disentanglers classified by Schmidt spectrum action reduce energy errors at fixed bond dimension in MPS simulations of molecules and improve shallow-circuit VQE calculations.
Purvis , George D
7 Pith papers cite this work. Polarity classification is still indexing.
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Pith papers citing it
representative citing papers
Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.
QFlow-SD matches canonical UCCSD energies for tested molecules while using substantially fewer qubits via reduced active spaces and constant-depth circuits, with a composite classical-quantum downfolding strategy demonstrated for water.
Quantum calculations map field-induced dissociation in HF and HCl, finding HCl dissociates at lower fields than HF and linking this to polarizability differences as a model for hydrogen-bond effects on acidity.
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
citing papers explorer
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Clifford disentanglers for entanglement reduction in molecular electronic structure simulations
Clifford disentanglers classified by Schmidt spectrum action reduce energy errors at fixed bond dimension in MPS simulations of molecules and improve shallow-circuit VQE calculations.
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On the existence of distinct equilibrium configurations under orienting external electric fields
Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
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Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.
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Quantum Flow algorithm: quantum simulations of chemical systems using reduced quantum resources and constant depth quantum circuits
QFlow-SD matches canonical UCCSD energies for tested molecules while using substantially fewer qubits via reduced active spaces and constant-depth circuits, with a composite classical-quantum downfolding strategy demonstrated for water.
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Static Electric Fields as a Model for Hydrogen-Bond-Induced Dissociation of HF and HCl
Quantum calculations map field-induced dissociation in HF and HCl, finding HCl dissociates at lower fields than HF and linking this to polarizability differences as a model for hydrogen-bond effects on acidity.
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Benchmarking SOPPA-based methods for the calculation of static and dynamic polarizabilities
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.