Understanding the surface hopping view of electronic transitions and decoherence
We present a current, up-to-date review of the surface hopping methodology for solving
nonadiabatic problems, 25 years after Tully published the fewest switches surface hopping …
nonadiabatic problems, 25 years after Tully published the fewest switches surface hopping …
Surface hopping modeling of charge and energy transfer in active environments
An active environment is any atomic or molecular system changing a chromophore's
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …
Polariton-mediated electron transfer via cavity quantum electrodynamics
We investigate the polariton-mediated electron transfer reaction in a model system with
analytic rate constant theory and direct quantum dynamical simulations. We demonstrate …
analytic rate constant theory and direct quantum dynamical simulations. We demonstrate …
Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence
JE Subotnik, W Ouyang, BR Landry - The Journal of chemical physics, 2013 - pubs.aip.org
In this article, we demonstrate that Tully's fewest-switches surface hopping (FSSH) algorithm
approximately obeys the mixed quantum-classical Liouville equation (QCLE), provided that …
approximately obeys the mixed quantum-classical Liouville equation (QCLE), provided that …
A simple solution to the trivial crossing problem in surface hopping
L Wang, OV Prezhdo - The journal of physical chemistry letters, 2014 - ACS Publications
Surface hopping studies on supramolecular and nanoscale systems suffer severely from the
trivial crossing problem, arising due to high density of adiabatic potential energy surfaces …
trivial crossing problem, arising due to high density of adiabatic potential energy surfaces …
Global flux surface hopping approach for mixed quantum-classical dynamics
A novel global flux surface hopping (GFSH) approach is proposed. In this method, the
surface hopping probabilities rely on the gross population flow between states, rather than …
surface hopping probabilities rely on the gross population flow between states, rather than …
[HTML][HTML] Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics
We examine the many open questions that arise for nonadiabatic dynamics in the presence
of degenerate electronic states, eg, for singlet-to-triplet intersystem crossing where a …
of degenerate electronic states, eg, for singlet-to-triplet intersystem crossing where a …
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics
A Kelly, TE Markland - The Journal of chemical physics, 2013 - pubs.aip.org
The quantum-classical Liouville equation offers a rigorous approach to nonadiabatic
quantum dynamics based on surface hopping type trajectories. However, in practice the …
quantum dynamics based on surface hopping type trajectories. However, in practice the …
[HTML][HTML] Ring polymer quantization of the photon field in polariton chemistry
We use the ring polymer (RP) representation to quantize the radiation field inside an optical
cavity to investigate polariton quantum dynamics. Using a charge transfer model coupled to …
cavity to investigate polariton quantum dynamics. Using a charge transfer model coupled to …
[HTML][HTML] Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties
BR Landry, MJ Falk, JE Subotnik - The Journal of Chemical Physics, 2013 - pubs.aip.org
In a recent paper, we presented a road map for how Tully's fewest switches surface hopping
(FSSH) algorithm can be derived, under certain circumstances, from the mixed quantum …
(FSSH) algorithm can be derived, under certain circumstances, from the mixed quantum …