34 citations · 77 across the 7 of their papers we have counts for
4 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…
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…
Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients
Nicole Bellonzi, Gregory Medders, Evgeny Epifanovsky +1
For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These ener…