1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: Application to liquid para-hydrogen
Rent:
Rent this article for
USD
10.1063/1.3585648
/content/aip/journal/jcp/134/17/10.1063/1.3585648
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/17/10.1063/1.3585648

Figures

Image of FIG. 1.
FIG. 1.

The Kubo transformed velocity auto-correlation function in liquid para-hydrogen as obtained from TGMD in comparison with the RPMD result (Ref. 34). ρ=, and N = 108 molecules. The black line depicts the first approach, the explicit computation of the Kubo transform from Eq. (44); the second approach, termed “easy” Kubo, Eq. (56), is shown in red.

Image of FIG. 2.
FIG. 2.

in liquid para-hydrogen as obtained from Eq. (56) for various system sizes at the to state points, ρ = , and respectively , . The results obtained with Eq. (44) are almost identical, as shown in Fig. 1, and are no longer included. The dash-dotted line depicts the window function (60) used to estimate the diffusion constant.

Image of FIG. 3.
FIG. 3.

Quantum spectra of the standard velocity auto-correlation function for various system sizes in comparison with the RPMD result (Ref. 34) Top: ρ = , ; bottom: , . The spectra were converted according to Eq. (12). The crosses show the spectrum after attenuation with Eq. (60), as used for the estimation of the diffusion constant.

Image of FIG. 4.
FIG. 4.

Diffusion constant as a function of system size. The lines show the linear fit D(N −1/3) = D(∞) − αN −1/3.

Tables

Generic image for table
Table I.

Parameters of the Gaussians [cf. Eq. (57)] used to approximate the SG potential.

Generic image for table
Table II.

Calculated self-diffusion constant of liquid para-H2.

Loading

Article metrics loading...

/content/aip/journal/jcp/134/17/10.1063/1.3585648
2011-05-05
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: Application to liquid para-hydrogen
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/17/10.1063/1.3585648
10.1063/1.3585648
SEARCH_EXPAND_ITEM