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Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation
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10.1063/1.2171693
/content/aip/journal/jcp/124/8/10.1063/1.2171693
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/8/10.1063/1.2171693

Figures

Image of FIG. 1.
FIG. 1.

Relative statistical error (%) of the thermodynamic, local-path virial, and global-path virial estimators for (a) and (b) computed for the one-dimensional Eckart barrier at . is the number of path variables.

Image of FIG. 2.
FIG. 2.

Statistical convergence of the thermodynamic, local-path virial, and global-path virial estimators for (a) , (b) , and (c) computed for a model proton transfer reaction in a polar solvent.

Tables

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Table I.

Relative statistical error (%) of the thermodynamic, local-path virial, and global-path virial estimators for the one-dimensional Eckart barrier. paths are sampled with 8 and 40 path variables for and 200 K, respectively.

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/content/aip/journal/jcp/124/8/10.1063/1.2171693
2006-02-22
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/8/10.1063/1.2171693
10.1063/1.2171693
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