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Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics
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10.1063/1.1893956
/content/aip/journal/jcp/122/18/10.1063/1.1893956
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/18/10.1063/1.1893956

Figures

Image of FIG. 1.
FIG. 1.

Kubo-transformed velocity autocorrelation functions for liquid para-hydrogen at the and state points, as obtained from the present RPMD calculations with a system size of 864 molecules.

Image of FIG. 2.
FIG. 2.

System-size scaling of RPMD and classical self-diffusion coefficients for liquid para-hydrogen at the state point. The illustrations show typical configurations from the simulations of a system containing molecules.

Image of FIG. 3.
FIG. 3.

System-size scaling of RPMD and classical self-diffusion coefficients for liquid para-hydrogen at the state point. The illustrations show typical configurations from the simulations of a system containing molecules.

Tables

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Table I.

Parameters in the Silvera–Goldman pair potential (in atomic units).

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Table II.

Estimates of the average kinetic energy per molecule of liquid para-hydrogen at the and state points, as a function of the number of molecules in the simulation. (The statistical errors in the exact and RPMD results are no larger than 0.1 K.)

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Table III.

Calculated self-diffusion coefficients of liquid para-hydrogen at the and state points, as a function of the number of molecules in the simulation. (The numbers in parentheses are the standard errors in the last digit from the RPMD calculations.)

Generic image for table
Table IV.

Calculated and experimental self-diffusion coefficients for low-pressure liquid para-hydrogen at 25 and 14 K. (The numbers in parentheses are the estimated errors in the last digit in cases where these are available.)

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/content/aip/journal/jcp/122/18/10.1063/1.1893956
2005-05-06
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/18/10.1063/1.1893956
10.1063/1.1893956
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