123 citations · 824 across the 17 of their papers we have counts for
13 papers · 1 filter
High-Harmonic Generation Probes Quantum Nuclear Fluctuations in Liquid Water
George Trenins, Nicolas Tancogne-Dejean, Angana Mondal +5
Nuclear quantum effects are essential for an accurate description of the hydrogen-bonded structure of liquid water, yet their spectroscopic signatures can be subtle and difficult t…
Conditional wavefunction theory: a unified treatment of molecular structure and nonadiabatic dynamics
Guillermo Albareda, Kevin Lively, Shunsuke A. Sato +2
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion sy…
Simulating Vibronic Spectra without Born-Oppenheimer Surfaces
Kevin Lively, Guillermo Albareda, Shunsuke A. Sato +2
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multipl…
Exciton Dissociation and Charge Separation at Donor-Acceptor Interfaces from Quantum-Classical Dynamics Simulations
Aaron Kelly
In organic photovoltaic (OPV) systems, exciton dissociation and ultrafast charge separation at donor-acceptor heterojunctions both play a key role in controlling the efficiency of…
Improved population operators for multi-state nonadiabatic dynamics with the mixed quantum-classical mapping approach
Maximilian A. C. Saller, Aaron Kelly, Jeremy O. Richardson
The mapping approach addresses the mismatch between the continuous nuclear phase space and discrete electronic states by creating an extended, fully continuous phase space using a…
Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics
William C. Pfalzgraff, Andrés Montoya Castillo, Aaron Kelly +1
Methods derived from the generalized quantum master equation (GQME) framework have provided the basis for elucidating energy and charge transfer in systems ranging from molecular s…
Mean Field Theory of Thermal Energy Transport in Molecular Junctions
Aaron Kelly
Mean field theory is applied to nonequilibrium thermal energy transport in a model molecular junction. An approximation to the total time-dependent heat current in the junction is…
On the identity of the identity operator in nonadiabatic linearized semiclassical dynamics
Maximilian A. C. Saller, Aaron Kelly, Jeremy O. Richardson
Simulating the nonadiabatic dynamics of condensed-phase systems continues to pose a significant challenge for quantum dynamics methods. Approaches based on sampling classical traje…
Coupled forward-backward trajectory approach for non-equilibrium electron-ion dynamics
Shunsuke A. Sato, Aaron Kelly, Angel Rubio
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed…
Generalized Quantum Master Equations In and Out of Equilibrium: When Can One Win?
Aaron Kelly, Andrés Montoya-Castillo, Lu Wang +1
Generalized quantum master equations (GQMEs) are an important tool in modeling chemical and physical processes. For a large number of problems it has been shown that exact and appr…
Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations
Aaron Kelly, Nora Brackbill, Thomas E. Markland
In this article we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the genera…
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics
Aaron Kelly, Thomas E. Markland
The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic quantum dynamics based on surface hopping type trajectories. However, in practice the applicabil…
Mapping quantum-classical Liouville equation: projectors and trajectories
Aaron Kelly, Ramses van Zon, Jeremy Schofield +1
The evolution of a mixed quantum-classical system is expressed in the mapping formalism where discrete quantum states are mapped onto oscillator states, resulting in a phase space…