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Aaron Kelly
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Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics
A Kelly, TE Markland
The Journal of chemical physics 139 (1), 014104, 2013
1142013
Mapping quantum-classical Liouville equation: Projectors and trajectories
A Kelly, R van Zon, J Schofield, R Kapral
The Journal of chemical physics 136 (8), 084101, 2012
1082012
All-atom semiclassical dynamics study of quantum coherence in photosynthetic Fenna–Matthews–Olson complex
HW Kim, A Kelly, JW Park, YM Rhee
Journal of the American Chemical Society 134 (28), 11640-11651, 2012
772012
Accurate nonadiabatic quantum dynamics on the cheap: Making the most of mean field theory with master equations
A Kelly, N Brackbill, TE Markland
The Journal of Chemical Physics 142 (9), 094110, 2015
612015
Generalized quantum master equations in and out of equilibrium: When can one win?
A Kelly, A Montoya-Castillo, L Wang, TE Markland
The Journal of chemical physics 144 (18), 184105, 2016
602016
Mixed Quantum-Classical Description of Excitation Energy Transfer in a Model Fenna− Matthews− Olsen Complex
A Kelly, YM Rhee
The Journal of Physical Chemistry Letters 2 (7), 808-812, 2011
602011
On the identity of the identity operator in nonadiabatic linearized semiclassical dynamics
MAC Saller, A Kelly, JO Richardson
The Journal of chemical physics 150 (7), 071101, 2019
512019
Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics
X Gao, MAC Saller, Y Liu, A Kelly, JO Richardson, E Geva
Journal of Chemical Theory and Computation, 2020
462020
Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach
MAC Saller, A Kelly, JO Richardson
Faraday Discussions 221, 150-167, 2020
422020
Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics
NM Hoffmann, C Schäfer, A Rubio, A Kelly, H Appel
Physical Review A 99 (6), 063819, 2019
372019
Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference
NM Hoffmann, C Schäfer, N Säkkinen, A Rubio, H Appel, A Kelly
The Journal of chemical physics 151 (24), 244113, 2019
362019
Nonadiabatic dynamics in atomistic environments: Harnessing quantum-classical theory with generalized quantum master equations
WC Pfalzgraff, A Kelly, TE Markland
The Journal of Physical Chemistry Letters 6 (23), 4743-4748, 2015
352015
Quantum-classical description of environmental effects on electronic dynamics at conical intersections
A Kelly, R Kapral
The Journal of chemical physics 133 (8), 084502, 2010
332010
Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics
WC Pfalzgraff, A Montoya-Castillo, A Kelly, TE Markland
The Journal of Chemical Physics 150 (24), 244109, 2019
322019
Benchmarking quasiclassical mapping Hamiltonian methods for simulating cavity-modified molecular dynamics
MAC Saller, A Kelly, E Geva
The Journal of Physical Chemistry Letters 12 (12), 3163-3170, 2021
182021
Nonadiabatic Quantum Dynamics without Potential Energy Surfaces
G Albareda, A Kelly, A Rubio
Physical Review Materials 3 (2), 023803, 2019
172019
Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics
SA Sato, A Kelly, A Rubio
Physical Review B 97 (13), 134308, 2018
162018
Quantum Dynamics in Almost Classical Environments
R Grunwald, A Kelly, R Kapral
Energy Transfer Dynamics in Biomaterial Systems, 383, 2009
152009
Quantum mechanical size and steric hindrance
JW Hollett, A Kelly, RA Poirier
The Journal of Physical Chemistry A 110 (51), 13884-13888, 2006
152006
Exciton dissociation and charge separation at donor–acceptor interfaces from quantum-classical dynamics simulations
A Kelly
Faraday Discussions 221, 547-563, 2020
102020
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