46 citations · 137 across the 10 of their papers we have counts for
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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…
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.…
On The Inclusion of One Double Within CIS and TD-DFT
Vishikh Athavale, Hung-Hsuan Teh, Joseph Subotnik
We present an improved approach for generating a set of optimized frontier orbitals (HOMO and LUMO) that minimizes the energy of one double configuration. We further benchmark the…
Analytic Gradients and Derivative Couplings for Configuration Interaction with All Single Excitations and One Double Excitation -- En Route to Nonadiabatic Dynamics
Hung-Hsuan Teh, Joseph E. Subotnik
We present analytic gradients and derivative couplings for the simplest possible multireference configuration interaction method, CIS-1D, an electronic structure ansatz that includ…
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…