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.
Efficient methods for including quantum effects in Monte Carlo calculations of large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions
Rent:
Rent this article for
USD
10.1063/1.4772667
/content/aip/journal/jcp/138/1/10.1063/1.4772667
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/1/10.1063/1.4772667

Figures

Image of FIG. 1.
FIG. 1.

Comparison of DPPI-AS calculations as implemented in two different Monte Carlo codes (cyan and magenta triangles) to the results of classical calculations (black circles); variables with asterisks are results of accurate path integral calculations.

Image of FIG. 2.
FIG. 2.

HOH angle distributions: Accurate path integral at 300 K (solid red line), DPPI-AS at 300 K (dashed black line), accurate path integral at 1000 K (solid green line), DPPI-AS at 1000 K (dashed purple line).

Tables

Generic image for table
Table I.

Numerical results for Q(T) for a 1D quadratic-quartic potential V(q) = aq 4 + bq 2 with a = 0.01 a.u. and b = 0.02 a.u. for a particle with μ = 1224.259 m e.

Generic image for table
Table II.

Parameters for the H2O calculations for various T ranges.

Generic image for table
Table III.

Partition functions, Q(T), for H2O calculated by various methods, with uncertainties given as 95% confidence intervals.

Generic image for table
Table IV.

Calculations of C V /k B for H2O, with uncertainties given as 95% confidence intervals.

Generic image for table
Table V.

Calculations of ⟨E⟩ in kcal/mol for H2O, with uncertainties given as 95% confidence intervals.

Generic image for table
Table VI.

Calculations of ⟨V⟩ in kcal/mol for H2O, with uncertainties given as 95% confidence intervals.

Generic image for table
Table VII.

Calculations of ⟨R OH⟩, in Å, for H2O, with uncertainties given as 95% confidence intervals.

Generic image for table
Table VIII.

Calculations of ⟨θ HOH⟩, in deg, for H2O, with uncertainties given as 95% confidence intervals.

Loading

Article metrics loading...

/content/aip/journal/jcp/138/1/10.1063/1.4772667
2013-01-04
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Efficient methods for including quantum effects in Monte Carlo calculations of large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/1/10.1063/1.4772667
10.1063/1.4772667
SEARCH_EXPAND_ITEM