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Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: Applications to condensed phase systems
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10.1063/1.2774990
/content/aip/journal/jcp/127/11/10.1063/1.2774990
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/11/10.1063/1.2774990

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Average energy per particle of the LJ cluster system. Solid line: the PIMC result. Circles with solid line: the full-TGA result. Triangles with dashed line: the CMC result.

Image of FIG. 2.
FIG. 2.

(Color online) The Kubo-transformed force autocorrelation function per particle for the LJ cluster system. Solid line: the classical result. Dotted line: the TGA-LSC-IVR result. Temperature in three panels are, respectively, (a) ; (b) ; and (c) .

Image of FIG. 3.
FIG. 3.

(Color online) The Kubo-transformed momentum autocorrelation function per particle (divided by ) for the liquid para- at two state points: (a) , and (b) , . Solid line: the LSC-IVR result with the full-TGA. Dashed line: the LSC-IVR result with the SP-TGA. Dot-dashed line: the RPMD result (Ref. 80). Dotted line: the result (Ref. 80).

Image of FIG. 4.
FIG. 4.

(Color online) The normalized symmetrized momentum autocorrelation functions for the liquid para- at the state point , . Solid circles: the complex time PIMC results (Ref. 82). Solid line: the TGA/LSC-IVR result. Dot-dashed line: the FBSD result (Ref. 82). Dotted line: the RPMD result (Ref. 80). Long-dashed line: the result (Ref. 80). Short-dashed line: the MEAC result (Ref. 80). Panel (b) shows a blowup of the curves shown in (a).

Tables

Generic image for table
Table I.

Parameters of the Silvera–Goldman potential for para-hydrogen.

Generic image for table
Table II.

Average kinetic energy per molecule (divided by ) of liquid para-hydrogen at , and , under nearly zero extent pressure (the statistical error of the TGA is less than 0.1 K).

Generic image for table
Table III.

Diffusion contants for liquid para-hydrogen at , and , under nearly zero extent pressure.

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/content/aip/journal/jcp/127/11/10.1063/1.2774990
2007-09-19
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: Applications to condensed phase systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/11/10.1063/1.2774990
10.1063/1.2774990
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