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Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid
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10.1063/1.3013357
/content/aip/journal/jcp/129/19/10.1063/1.3013357
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3013357

Figures

Image of FIG. 1.
FIG. 1.

Data from the RPMD simulations of the excess electron in helium at various densities. (a) Numerically exact imaginary time correlation functions . (b) RPMD velocity autocorrelation functions . (c) RPMD prior spectra . (d) RPMD prior estimates for the imaginary time correlation functions, which are obtained by inserting the into Eq. (14). The imaginary time correlation functions in parts A and D are symmetric about . The unit indicates the Bohr radius.

Image of FIG. 2.
FIG. 2.

The MEAC correction to the RPMD model at various densities. The left column presents the RPMD (dashed) and MEAC-corrected RPMD (solid) velocity autocorrelation functions for the electron. The right column presents the corresponding absorption cross sections.

Image of FIG. 3.
FIG. 3.

Comparison of the MEAC correction to the classical and RPMD velocity autocorrelation functions at various densities. The RPMD (dashed) and MEAC-corrected RPMD (solid) velocity autocorrelation functions for the electron are displayed as in Fig. 2. Also included are the classical (short dashed) and MEAC-corrected classical (dotted) velocity autocorrelation functions for the electron.

Image of FIG. 4.
FIG. 4.

The RPMD MSDs for the electron (dashed) and the solvent helium atoms (solid) at various densities. Results are presented for both short timescales (left column) and long timescales (right column).

Tables

Generic image for table
Table I.

Self-diffusion coefficients (all self-diffusion coefficients are reported in units of ; the uncertainty in the final digit is indicated in parentheses) for the electron and the solvent helium atoms and the radius of the solvated electron (the radius of the quantized electron, , is reported in ; the radius of the electron in the classical model is , and the radius of the solvent helium atoms is ; see text for details) at various densities.

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/content/aip/journal/jcp/129/19/10.1063/1.3013357
2008-11-17
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3013357
10.1063/1.3013357
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