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Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen
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10.1063/1.2889945
/content/aip/journal/jcp/128/14/10.1063/1.2889945
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2889945

Figures

Image of FIG. 1.
FIG. 1.

Self-parts of the intermediate scattering functions for liquid para-hydrogen at the state point ; . Dashed line: . Dotted line: . Dot-dashed line: . Solid line: .

Image of FIG. 2.
FIG. 2.

Incoherent dynamic structure factors for liquid para-hydrogen at the state point ; . Solid line: From the Kubo-transformed velocity correlation function (vv-kubo). Dot-dashed line: From the standard velocity correlation function (vv-std). Dashed line: From the self-part of the intermediate scattering function (inelastic-std).

Image of FIG. 3.
FIG. 3.

The first three moments of the incoherent dynamic structure factors shown in Fig. 2. Solid line: Exact result. Dashed line with solid circles: From the self-part of intermediate scattering function (inelastic-std). Hollow circles: From the Kubo-transformed velocity correlation function (vv-kubo). Crosses: From the standard velocity correlation function (vv-std). Dot-dashed line: From the Kubo-transform of [the self relaxation function ] by the RPMD method (RPMD-kubo). Hollow squares: From the Kubo-transformed velocity correlation function by the RPMD method (RPD-vv-kubo).

Image of FIG. 4.
FIG. 4.

The relative error of the moment the incoherent dynamic structure factors shown in Fig. 2. Solid line with solid triangles: From the self-part of intermediate scattering function (inelastic-std). Dashed line with solid circles: From the Kubo-transform of [the self-relaxation function ] by the RPMD method (RPMD-kubo).

Image of FIG. 5.
FIG. 5.

The first two even moments of the incoherent relaxation function based on the incoherent dynamic structure factors shown in Fig. 2. Solid line: Exact result. Dashed line with solid circles: From the self-part of intermediate scattering function (inelastic-std). Hollow circles: From the Kubo-transformed velocity correlation function (vv-kubo). Crosses: From the standard velocity correlation function (vv-std). Dot-dashed line: From the Kubo-transform of [the self-relaxation function ] by the RPMD method (RPMD-kubo). Hollow squares: From the Kubo-transformed velocity correlation function by the RPMD method (RPMD-vv-kubo).

Image of FIG. 6.
FIG. 6.

Wave-vector transfer accessible by the TOSCA-II experiment in backward scattering (dashed line) and forward scattering (solid line) as a function of the energy transfer parameter based on the conservation laws, Eqs. (2.3) and (D1).

Image of FIG. 7.
FIG. 7.

Comparison of the LSC-IVR simulations with the inelastic neutron scattering experiment results along two different kinematic lines in the plane: (a) Forward scattering and (b) backward scattering . Solid line: Experiment results. Solid squares: From the self-part of intermediate scattering function (inelastic-std). Hollow circles: From the Kubo-transformed velocity correlation function (vv-kubo). Crosses: From the standard velocity correlation function (vv-std).

Tables

Generic image for table
Table I.

Two sets of moments given by the three methods based on the LSC-IVR using the TGA as discussed in Sec. III. Those that can be analytically exact are marked with “✓”.

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/content/aip/journal/jcp/128/14/10.1063/1.2889945
2008-04-14
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2889945
10.1063/1.2889945
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