Showing 1–20 of 24 results
/ Date/ Name
Jul 13, 2023Spin-Flip Unitary Coupled Cluster Method: Toward Accurate Description of Strong Electron Correlation on Quantum ComputersJun 27, 2022Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methodsDec 3, 2021Cavity-Modulated Proton Transfer ReactionsMay 16, 2023Cavity Click Chemistry: Cavity-Catalyzed Azide-Alkyne CycloadditionJun 17, 2021Polaritonic Unitary Coupled Cluster for Quantum ComputationsNov 23, 2020Automatic differentiation for coupled cluster methodsOct 2, 2023Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural OrbitalsApr 24, 2024$Δ$ADAPT-VQE: Toward Accurate Calculation of Excitation Energies on Quantum Computers for BODIPY Molecules With Application in Photodynamic TherapyAug 14, 2022Catalysis in Click Chemistry Reactions Controlled by Cavity Quantum Vacuum Fluctuations: The Case of endo/exo Diels-Alder ReactionApr 4, 2022Wavefunction Embedding for Molecular PolaritonsMar 20, 2026Data-Efficient Active Learning Discovery of Transition Metal Photosensitizers for Type I Photodynamic TherapyJul 11, 2025Approximate quantum circuit compilation for proton-transfer kinetics on quantum processorsOct 28, 2022Projection-based Density Matrix Renormalization Group in Density Functional Theory EmbeddingOct 9, 2023Variational quantum eigensolver boosted by adiabatic connectionAug 22, 2017Explicitly correlated formalism for second-order single-particle Green's functionFeb 6, 2023Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum ComputersMay 11, 2021Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation EnergiesOct 3, 2023Simulating polaritonic ground states on noisy quantum devicesAug 14, 2025AEGISS -- Atomic orbital and Entropy-based Guided Inference for Space Selection -- A novel semi-automated active space selection workflow for quantum chemistry and quantum computing applicationsSep 21, 2023Unitary Coupled-Cluster for Quantum Computation of Molecular Properties in a Strong Magnetic Field