Electron Transfer
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All Comments (6)
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@quantumwire : Sounds expensive.
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Interesting. Can you please list the software you used?
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Is this SIESTA?
NuclearRadio 2 years ago
@NuclearRadio
No, it's CPMD.
quantumwire 7 months ago
@quantumwire: Are you running Carr and Parinello's original software or something else?
NuclearRadio 7 months ago
@NuclearRadio Yes, but this is not CP dynamics... It's BO dynamics on the first accessible excited state. Surface hopping probabilities were calculated using the Semi-classical approach of Landau-Zener.
quantumwire 7 months ago