106 citations · 220 across the 6 of their papers we have counts for
6 papers
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…
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…
A Demonstration of Consistency between the Quantum Classical Liouville Equation and Berry's Phase and Curvature
Joseph Subotnik, Gaohan Miao, Nicole Bellonzi +2
Although the quantum classical Liouville equation (QCLE) arises by cutting off the exact equation of motion for a coupled nuclear-electronic system at order 1 (1 = ), we…
An extension of the fewest switches surface hopping algorithm to complex Hamiltonians and photophysics in magnetic fields: Berry's phase and "magnetic" forces
Gaohan Miao, Nicole Bellonzi, Joseph Subotnik
We present a preliminary extension of the fewest switches surface hopping (FSSH) algorithm to the case of complex Hamiltonians as appropriate for modeling the dynamics of photoexci…
Vibrational Relaxation at a Metal Surface: Electronic Friction Versus Classical Master Equations
Gaohan Miao, Wenjie Dou, Joseph Eli Subotnik
Within a 2-D scattering model, we investigate the vibrational relaxation of an idealized molecule colliding with a metal surface. Two perturbative nonadiabatic dynamics schemes are…
Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions
Wenjie Dou, Gaohan Miao, Joseph E. Subotnik
We present a universal expression for the electronic friction as felt by a set of classical nuclear degrees of freedom (DoF's) coupled to a manifold of quantum electronic DoF's; no…