1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Ab initio Ehrenfest dynamics
Rent:
Rent this article for
USD
10.1063/1.2008258
/content/aip/journal/jcp/123/8/10.1063/1.2008258
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/8/10.1063/1.2008258
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Three-time-scale integration scheme for Ehrenfest dynamics.

Image of FIG. 2.
FIG. 2.

Accuracy analyses for (a) midpoint Fock , and (b) modified midpoint TDHF integrators .

Image of FIG. 3.
FIG. 3.

Vibration of NaCl computed using the Born-Oppenheimer approach and the Ehrenfest dynamics with different integration time steps ( and ).

Image of FIG. 4.
FIG. 4.

Comparison of total-energy conservation for various sets of time steps using the Ehrenfest dynamics.

Image of FIG. 5.
FIG. 5.

Adiabatic potential-energy curves of the ground and first excited states of computed using linear-response TDHF.

Image of FIG. 6.
FIG. 6.

Dynamics of internal rotation about the double bond with different initial torsional kinetic energies.

Loading

Article metrics loading...

/content/aip/journal/jcp/123/8/10.1063/1.2008258
2005-08-30
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio Ehrenfest dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/8/10.1063/1.2008258
10.1063/1.2008258
SEARCH_EXPAND_ITEM