39 citations · 213 across the 19 of their papers we have counts for
16 papers · 1 filter
A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future Promise
Joseph E. Subotnik, Ethan Alguire, Nicole Bellonzi +20
We trace the history of phase space electronic structure theory (PSEST), high- lighting how this powerful approach emerged from fundamental questions in semi- classical surface hop…
Real-Time Electron-Electron Scattering Dynamics in Plasmonic Nanostructures
Yanze Wu, George C. Schatz
Electron-electron scattering is one of the most important hot carrier relaxation pathways in plasmonic nanoparticles. Understanding the dynamics of this scattering process and the…
The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics
Xuezhi Bian, Titouan Duston, Nadine Bradbury +6
Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppe…
A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: A new picture of surface hopping and electronic inertial effects
Xuezhi Bian, Yanze Wu, Tian Qiu +2
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrat…
Modeling of Collision-Induced Excitation and Quenching of Atomic Nitrogen
Yanze Wu, Majdi Hochlaf, George C. Schatz
Excited atomic nitrogen atoms play an important role in plasma formation in hypersonic shock-waves, as happens during spacecraft reentry and other high velocity vehicle application…
Total Angular Momentum Conservation in Ehrenfest Dynamics with a Truncated Basis of Adiabatic States
Zhen Tao, Xuezhi Bian, Yanze Wu +3
We show that standard Ehrenfest dynamics does not conserve linear and angular momentum when using a basis of truncated adiabatic states. However, we also show that previously propo…
Linear and Angular Momentum Conservation in Surface Hopping Methods
Yanze Wu, Jonathan Rawlinson, Robert G. Littlejohn +1
We demonstrate that, for systems with spin-orbit coupling and an odd number of electrons, the standard fewest switches surface hopping (FSSH) algorithm does not conserve the total…
Surface Hopping, Electron Translation Factors, Electron Rotation Factors, Momentum Conservation, and Size Consistency
Vishikh Athavale, Xuezhi Bian, Zhen Tao +5
For a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus,…
Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
Xuezhi Bian, Zhen Tao, Yanze Wu +3
We prove both analytically and numerically that the total angular momentum of a molecular system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when pseudo-magnet…
Non-adiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-space Surface Hopping
Zeyu Zhou, Yanze Wu, Xuezhi Bian +1
Non-adiabatic chemical reactions involving continuous circularly polarized light (cw CPL) have not attracted as much attention as dynamics in unpolarized/linearly polarized light.…
Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method
Xuezhi Bian, Yanze Wu, Jonathan Rawlinson +2
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are complete…
A Phase-Space Semiclassical Approach for Modeling Nonadiabatic Nuclear Dynamics with Electronic Spin
Yanze Wu, Xuezhi Bian, Jonathan Rawlinson +2
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. H…
Electron Transfer and Spin-Orbit Coupling: How Strong are Berry Force Effects In and Out of Equilibrium in the Presence of Nuclear Friction?
Suraj Chandran, Yanze Wu, Hung-Hsuan Teh +2
We investigate a spin-boson inspired model of electron transfer, where the diabatic coupling is given by a position-dependent phase, exp(iWx). We consider both equilibrium and none…
Incorporating Berry Force Effects into The Fewest Switches Surface Hopping Algorithm: Intersystem Crossing and The Case of Electronic Degeneracy
Xuezhi Bian, Yanze Wu, Hung-Hsuan Teh +1
We present a preliminary surface-hopping approach for modeling intersystem crossing (ISC) dynamics between four electronic states: one singlet and one (triply degenerate) triplet.…
Near Total Electronic Spin Separation as Caused by Nuclear Dynamics: Perturbing a Real-Valued Conical Intersection with Complex-Valued Spin-Orbit Coupling
Yanze Wu, Joseph E. Subotnik
We investigate the nuclear dynamics near a real-valued conical intersection that is perturbed by a complex-valued spin-orbit coupling. For a model Hamiltonian with two outgoing cha…
Chemical Reaction Rates for Systems with Spin-Orbit Coupling and an Odd Number of Electrons: Does Berry's Phase Lead to Meaningful Spin-Dependent Nuclear Dynamics for a Two State Crossing?
Yanze Wu, Gaohan Miao, Joseph Subotnik
Within the context of very simple avoided crossing, we investigate the investigate the effect of a complex diabatic coupling in determining spin-dependent rate constants and scatte…