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Nonlinear quantum time correlation functions from centroid molecular dynamics and the maximum entropy method
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10.1063/1.3013365
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Affiliations:
1 Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, 315 S. 1400 E., Room 2020, Salt Lake City, Utah 84112-0850, USA
a) Author to whom correspondence should be addressed. Electronic mail: voth@chemistry.utah.edu.
J. Chem. Phys. 129, 194113 (2008)
/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
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Figures

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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

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