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Surface hopping with Ehrenfest excited potential
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10.1063/1.3646920
/content/aip/journal/jcp/135/14/10.1063/1.3646920
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/14/10.1063/1.3646920
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Three states with multiple avoided crossings model. Top panel: Adiabatic potential energy curves as a function of the nuclear coordinate. Bottom panel: Non-adiabatic coupling strengths between adiabatic states as a function of the nuclear coordinate.

Image of FIG. 2.
FIG. 2.

Three states with multiple avoided crossings model. (a) Probability of transmission on the ground adiabatic state. (b) Probability of reflection on the ground adiabatic state. (c) Probability of transmission on the excited adiabatic states. Blue circles are the SHEEP results, FSSH is given by red squares, and MF is given by black triangles.

Image of FIG. 3.
FIG. 3.

Three states with multiple avoided crossings model. (a) Probability of transmission on the first excited adiabatic state. (b) Probability of transmission on the second excited adiabatic state.

Image of FIG. 4.
FIG. 4.

Harmonic oscillator with equally spaced excited states model. Adiabatic potential energy curves as a function of the nuclear coordinate. The circle shows the initial position for the trajectories.

Image of FIG. 5.
FIG. 5.

Harmonic oscillator with equally spaced excited states model. Time evolution of the ground state population. Loss of coherence between members of the ensembles causes the dampening of the oscillations for the surface hopping results.

Image of FIG. 6.
FIG. 6.

Harmonic oscillator with equally spaced excited states model. Time evolution of the average momentum (top panel) and position (bottom panel) of the heavy particle. Spreading of the trajectories in phase space causes the approach of the averages towards zero for SHEEP and FSSH.

Image of FIG. 7.
FIG. 7.

Harmonic oscillator with a dense manifold of excited states model. Adiabatic potential energy curves as a function of the nuclear coordinate. The circle shows the initial position for the trajectories.

Image of FIG. 8.
FIG. 8.

Harmonic oscillator with a dense manifold of excited states model. Time evolution of the ground state population. Bringing the excited states closer together brings the SHEEP and FSSH results closer together.

Image of FIG. 9.
FIG. 9.

Harmonic oscillator with a dense manifold of excited states model. Time evolution of the average momentum (top panel) and position (bottom panel) of the heavy particle.

Image of FIG. 10.
FIG. 10.

Thirty states with avoided crossings model. (a) Diabatic potential energy curves as a function of nuclear coordinate. (b) Adiabatic potential energy curves as a function of the nuclear coordinate.

Image of FIG. 11.
FIG. 11.

Thirty states with avoided crossings model. Probability of transmission on the ground adiabatic state as a function of initial momentum.

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/content/aip/journal/jcp/135/14/10.1063/1.3646920
2011-10-10
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Surface hopping with Ehrenfest excited potential
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/14/10.1063/1.3646920
10.1063/1.3646920
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