Showing 1–20 of 58 results
/ Date/ Name
Mar 12, 2025Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future ProspectsJun 24, 2024Divergences in classical and quantum linear response and equation of motion formulationsDec 19, 2023Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum ComputingSep 15, 2025Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular ApproximationMar 19, 2026A Lanczos-based algorithm for sum-over-states calculations of NMR spin--spin coupling constants at the RPA level of theory: The Fermi-contact termNov 26, 2025Cost-effective scalable quantum error mitigation for tiled AnsätzeDec 1, 2023On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compoundsAug 17, 2024Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computersJun 6, 2025Redundant parameter dependencies in truncated classic and quantum Linear Response and Equation of Motion theoryNov 12, 2025Orbital-Optimized Unitary Coupled Cluster for Indirect Nuclear Spin-Spin Coupling Constants within a Quantum Linear Response FrameworkNov 6, 2024Self-consistent Quantum Linear Response with a Polarizable Embedding environmentApr 22, 2024Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum SimulatorsAug 10, 2025Reduced density matrix and cumulant approximations of quantum linear responseJan 18, 2024Bromine and Iodine in Atmospheric Mercury OxidationMay 1, 2025Exact closed-form expression for unitary spin-adapted fermionic singlet double excitation operatorsMay 5, 2025A Computational Study of the Vibrational and Rotational g-Factors of the Diatomic Molecules LiH, LiF, CO, CS, SiO and SiSNov 5, 2025Quantum error mitigation using energy sampling and extrapolation enhanced Clifford data regressionDec 20, 2023On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT StudyJan 11, 2024Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energiesDec 4, 2023The variational quantum eigensolver self-consistent field method within a polarizable embedded framework