142 citations · 272 across the 13 of their papers we have counts for
13 papers · 1 filter
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
Jianhang Xu, Ruiyi Zhou, Tao E. Li +3
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical syst…
Simulating Nuclear Dynamics with Quantum Effects
Sharon Hammes-Schiffer, Nancy Makri, Mariana Rossi
This paper, part of a Roadmap article, provides an account of the status and the current challenges in the area of nuclear quantum dynamics simulations, and presents advances in th…
Electronic Born-Oppenheimer Approximation in Nuclear-Electronic Orbital Dynamics
Tao E. Li, Sharon Hammes-Schiffer
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electron…
QM/MM Modeling of Vibrational Polariton Induced Energy Transfer and Chemical Dynamics
Tao E. Li, Sharon Hammes-Schiffer
Vibrational strong coupling (VSC) provides a novel means to modify chemical reactions and energy transfer pathways. To efficiently model chemical dynamics under VSC in the collecti…
Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods
Fabijan Pavošević, Sharon Hammes-Schiffer
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-elec…
Multidimensional quantum calculation of the infrared spectra under polaritonic vibrational strong and ultrastrong coupling
Qi Yu
Recent experiments and theory demonstrate that the the ground state properties and chemical reactivity of molecules can be modified inside an optical cavity. The vibrational strong…