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On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
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10.1063/1.4734313
/content/aip/journal/jcp/137/22/10.1063/1.4734313
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4734313
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) Time evolution of the amplitudes d's of a configuration. Red (solid) and blue (broken) lines correspond to that for the S1 state and for the S0 state, respectively. Snapshots of the molecular geometry at 50, 105, and 145 fs are shown as inset. (b) Potential energy curves along the trajectory. Red (solid) and blue (broken) lines represent S1 and S0 state, respectively.

Image of FIG. 2.
FIG. 2.

(a) Time evolution of the amplitudes d's of a configuration. Red (solid) and blue (broken) lines correspond to that for the S1 state and for the S0 state, respectively. The difference from Figure 1 is that the amplitudes change through the twisting mode. The lines are crossing at 74, 111, and 133 fs. Snapshots of the molecular geometry are also shown as inset. (b) Potential energy curves along the trajectory. Red (solid) and blue (broken) lines represent S1 and S0 state, respectively. Around 44 fs the trajectory reached to a pyramidalized CI, however, this trajectory kept the ethylene form.

Image of FIG. 3.
FIG. 3.

Time evolution of the population of S1 (red solid line) and S0 (blue broken line) states. After 40 fs, the population of the S1 state decays exponentially which can be fit by the function f(t) = a exp(− b (tt d )), where a = 1.140, b = 0.00896, t d = 40 fs, and the time constant τ = 112 fs.

Image of FIG. 4.
FIG. 4.

Time evolution of the amplitudes D. By 5 fs, the configurations exchange their amplitudes each other, but the Ds are constants after 10 fs. This figure was obtained by the AI-MCE simulation with 16 coherent states (CSs).

Image of FIG. 5.
FIG. 5.

Several snapshots of the time evolution of the nuclear wavepacket density along the twist and total pyramidalization (py) angles of ethylene. At initial step (0 fs) all wavefunctions are in the S1 state (contours drawn in red). After 50 fs in which the population of the S0 state increases, then the contour of its probability is plotted (blue broken lines).

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/content/aip/journal/jcp/137/22/10.1063/1.4734313
2012-07-17
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4734313
10.1063/1.4734313
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