4 citations · 5 across the 11 of their papers we have counts for
12 papers
Diabatic Seam Space Sampling for Hydrogen Tunneling Systems with Nuclear-Electronic Orbital Theory
Joseph A. Dickinson, Eno Paenurk, Sharon Hammes-Schiffer
Hydrogen tunneling is central to many chemical and biological processes. Herein, we introduce the vibronic-SHAKE (V-SHAKE) approach to comprehensively sample energy-conserving mole…
Real-time nuclear-electronic orbital time-dependent density functional theory with a constrained traveling proton basis
Nicholas J. Boyer, Sharon Hammes-Schiffer
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical s…
Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework
Joseph A. Dickinson, Mathew Chow, Eno Paenurk +1
Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point…
Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory
Logan E. Smith, Paolo Settembri, Alessio Cucciari +3
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requi…
Initialization with a Fock State Cavity Mode in Real-Time Nuclear--Electronic Orbital Polariton Dynamics
Millan F. Welman, Sharon Hammes-Schiffer
Molecular polaritons have drawn great interest in recent years as a possible avenue for providing optical control over chemical dynamics. A central challenge in the field is to ide…
Nuclear-Electronic Quantum Dynamics in a Plasmonic Nanocavity
Jonathan H. Fetherolf, Tim Duong, Tao E. Li +1
Plasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challeng…
Nuclear-electronic orbital second-order coupled cluster for excited states
Jonathan H. Fetherolf, Fabijan Pavošević, Sharon Hammes-Schiffer
Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation…
Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics
Millan F. Welman, Tao E. Li, Sharon Hammes-Schiffer
Molecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches fo…
Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction
Rachel J. Stein, Christopher L. Malbon, Sharon Hammes-Schiffer
Hydrogen tunneling is an important process that impacts reaction rates and molecular spectra. Describing and understanding this process requires a quantum mechanical treatment of t…
Simulation of Vibronic Strong Coupling and Cavity-Modified Hydrogen Tunneling Dynamics
Scott M. Garner, Xiaosong Li, Sharon Hammes-Schiffer
Polaritons have gained significant attention for the tantalizing possibility of modifying chemical properties and dynamics by coupling molecules to resonant cavity modes to create…
Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
Christopher L. Malbon, Sharon Hammes-Schiffer
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalent…
Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic Systems
Jianhang Xu, Ruiyi Zhou, Tao E. Li +2
We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) fo…