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Title: Achieving partial decoherence in surface hopping through phase correction

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4746407· OSTI ID:1385026
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Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Solar Fuels (UNC EFRC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001011
OSTI ID:
1385026
Journal Information:
Journal of Chemical Physics, Vol. 137, Issue 22; Related Information: UNC partners with University of North Carolina (lead); Duke University; University of Florida; Georgia Institute of Technology; University; North Carolina Central University; Research Triangle Institute; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English

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Improvement of the Internal Consistency in Trajectory Surface Hopping journal November 1999
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A new approach to decoherence and momentum rescaling in the surface hopping algorithm journal January 2011
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Chemically Induced Electronic Excitations at Metal Surfaces journal December 2001
Communication: Standard surface hopping predicts incorrect scaling for Marcus’ golden-rule rate: The decoherence problem cannot be ignored journal November 2011
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Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction journal July 2011
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Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation? journal June 2011
Vibrational Promotion of Electron Transfer journal October 2000
Semiclassical description of nonadiabatic quantum dynamics: Application to the S1–S2 conical intersection in pyrazine journal June 2000
Critical appraisal of the fewest switches algorithm for surface hopping journal April 2007
Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics journal April 2011
Including quantum decoherence in surface hopping journal October 2010
The Catalytic Nanodiode: Detecting Continous Electron Flow at Oxide-Metal Interfaces Generated by a Gas-Phase Exothermic Reaction journal May 2006
Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations journal April 1996
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Mixed quantum-classical dynamics journal May 1999
Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions journal April 2002
Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping journal May 2009
Semiclassical multistate Liouville dynamics in the adiabatic representation journal March 2000

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Related Subjects

catalysis (homogeneous)
catalysis (heterogeneous)
solar (photovoltaic)
solar (fuels)
photosynthesis (natural and artificial)
hydrogen and fuel cells
electrodes - solar
charge transport
materials and chemistry by design
synthesis (novel materials)
synthesis (self-assembly)