142 citations · 319 across the 16 of their papers we have counts for
16 papers
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…
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations
Jianhang Xu, Ruiyi Zhou, Zhen Tao +4
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approxima…
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…
Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings
Tao E. Li, Zhen Tao, Sharon Hammes-Schiffer
Molecular polaritons have become an emerging platform for remotely controlling molecular properties through strong light-matter interactions. Herein, a semiclassical approach is de…
Quantum Simulations of Vibrational Strong Coupling via Path Integrals
Tao E. Li, Abraham Nitzan, Sharon Hammes-Schiffer +1
A quantum simulation of vibrational strong coupling (VSC) in the collective regime via thermostatted ring-polymer molecular dynamics (TRPMD) is reported. For a collection of liquid…
Cavity-Modulated Proton Transfer Reactions
Fabijan Pavošević, Sharon Hammes-Schiffer, Angel Rubio +1
Proton transfer is ubiquitous in many fundamental chemical and biological processes, and the ability to modulate and control the proton transfer rate would have a major impact on n…
Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation Energies
Zhen Tao, Saswata Roy, Patrick E. Schneider +2
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital…
Automatic differentiation for coupled cluster methods
Fabijan Pavošević, Sharon Hammes-Schiffer
Automatic differentiation is a tool for numerically calculating derivatives of a given function up to machine precision. This tool is useful for quantum chemistry methods, which re…
Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities
Yang Yang, Kurt R. Brorsen, Tanner Culpitt +2
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-…
Interpolated wave functions for nonadiabatic simulations with the fixed-node quantum Monte Carlo method
Norm Tubman, Yubo Yang, Sharon Hammes-Schiffer +1
Simulating nonadiabatic effects with many-body wave function approaches is an open field with many challenges. Recent interest has been driven by new algorithmic developments and i…
How Large are Nonadiabatic Effects in Atomic and Diatomic Systems?
Yubo Yang, Ilkka Kylanpaa, Norm Tubman +3
With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond ze…
Beyond the Born-Oppenheimer approximation with quantum Monte Carlo
Norm M. Tubman, Ilkka Kylänpää, Sharon Hammes-Schiffer +1
In this work we develop tools that enable the study of non-adiabatic effects with variational and diffusion Monte Carlo methods. We introduce a highly accurate wave function ansatz…