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.
Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method
Rent:
Rent this article for
USD
10.1063/1.3013365
/content/aip/journal/jcp/129/19/10.1063/1.3013365
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3013365
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Comparison between the Kubo transforms (top panel) and normalized Kubo transforms (bottom panel) of the time autocorrelation function computed for the anharmonic potential of Eq. (30) at . Black line: exact results; dot-dashed line: MEAC time autocorrelation function with a flat default model; dotted line: CMD time autocorrelation function with classical operators; dashed line: time autocorrelation function.

Image of FIG. 2.
FIG. 2.

Comparison between the Kubo transforms (top panel) and normalized Kubo transforms (bottom panel) of the time autocorrelation function computed for the anharmonic potential of Eq. (30) at . Black line: exact results; dotted line: CMD time autocorrelation function with classical operators; dashed line: time autocorrelation function.

Image of FIG. 3.
FIG. 3.

Comparison between the Kubo transforms (top panel) and normalized Kubo transforms (bottom panel) of the time autocorrelation function computed for the anharmonic potential of Eq. (30) at . Black line: exact results; dot-dashed line: MEAC time autocorrelation function with a flat default model; dotted line: CMD time autocorrelation function with classical operators. Also shown as open circles are the results from the RPMD calculations of Ref. 27.

Image of FIG. 4.
FIG. 4.

Comparison between the Kubo transforms (top panel) and normalized Kubo transforms (bottom panel) of the time autocorrelation function computed for the anharmonic potential of Eq. (30) at . Black line: exact results; dashed line: time autocorrelation function. Also shown as open circles are the results from the calculations of Ref. 27.

Image of FIG. 5.
FIG. 5.

Comparison between the Kubo transforms (top panel) and normalized Kubo transforms (bottom panel) of the time autocorrelation function computed for the anharmonic potential of Eq. (30) at . Black line: exact results; dotted line: CMD time autocorrelation function with classical operators; dashed line: time autocorrelation function.

Image of FIG. 6.
FIG. 6.

Comparison between the spectral densities associated with the time autocorrelation function computed for the completely anharmonic potential of Eq. (31) at . Bottom trace: MEAC results with a flat default model; middle trace: CMD results with classical operators; top trace: results.

Image of FIG. 7.
FIG. 7.

Comparison between the spectral densities associated with the time autocorrelation function computed for the completely anharmonic potential of Eq. (31) at . Bottom trace: MEAC results with a flat default model; middle trace: CMD results with classical operators; top trace: results.

Image of FIG. 8.
FIG. 8.

Comparison between the Kubo transforms (top panel) and normalized Kubo transforms (bottom panel) of the time autocorrelation function computed for the completely anharmonic potential of Eq. (31) at . Black line: exact results; dotted line: CMD time autocorrelation function with classical operators; dashed line: time autocorrelation function.

Image of FIG. 9.
FIG. 9.

Comparison between the Kubo transforms (top panel) and normalized Kubo transforms (bottom panel) of the time autocorrelation function computed for the completely anharmonic potential of Eq. (31) at . Black line: exact results; dotted line: CMD time autocorrelation function with classical operators; dashed line: time autocorrelation function.

Image of FIG. 10.
FIG. 10.

Comparison between the Kubo transforms (top panel) and normalized Kubo transforms (bottom panel) of the time autocorrelation function computed for the completely anharmonic potential of Eq. (31) at . Black line: exact results; dotted line: CMD time autocorrelation function with classical operators; dashed line: time autocorrelation function.

Image of FIG. 11.
FIG. 11.

Comparison between the Kubo transforms (top panel) and normalized Kubo transforms (bottom panel) of the time autocorrelation function computed for the completely anharmonic potential of Eq. (31) at . Black line: exact results; dotted line: CMD time autocorrelation function with classical operators; dashed line: time autocorrelation function.

Loading

Article metrics loading...

/content/aip/journal/jcp/129/19/10.1063/1.3013365
2008-11-20
2014-04-18
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3013365
10.1063/1.3013365
SEARCH_EXPAND_ITEM