Showing 1–20 of 26 results
/ Date/ Name
Jul 28, 2023First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous SystemsMay 11, 2021Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation EnergiesMay 12, 2022Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure CalculationsFeb 11, 2026Initialization with a Fock State Cavity Mode in Real-Time Nuclear--Electronic Orbital Polariton DynamicsJan 10, 2023Electronic Born-Oppenheimer Approximation in Nuclear-Electronic Orbital DynamicsJun 27, 2022Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methodsMar 9, 2022Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong CouplingsDec 3, 2021Cavity-Modulated Proton Transfer ReactionsJun 2, 2025Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration InteractionMar 12, 2026Nuclear-Electronic Quantum Dynamics in a Plasmonic NanocavityJun 23, 2025Simulation of Vibronic Strong Coupling and Cavity-Modified Hydrogen Tunneling DynamicsDec 5, 2022QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical DynamicsJul 14, 2014Beyond the Born-Oppenheimer approximation with quantum Monte CarloMar 17, 2026Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital frameworkMar 6, 2026Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theoryNov 14, 2025Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer ApproximationJun 6, 2017Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton DensitiesMar 7, 2025Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis SetsJul 26, 2024Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic SystemsFeb 2, 2023Simulating Nuclear Dynamics with Quantum Effects