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.
A linear-scaling spectral-element method for computing electrostatic potentials
Rent:
Rent this article for
USD
10.1063/1.3009264
/content/aip/journal/jcp/129/18/10.1063/1.3009264
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/18/10.1063/1.3009264

Figures

Image of FIG. 1.
FIG. 1.

CPU time in seconds for the calculation of the total Coulomb energy of long-chain alkanes and diamond fragments plotted against the number of atoms with a density precomputed at the BLYP/SVP level using the spectral-element method with adaptive resolution. The data and accompanying best-fit curves are plotted.

Image of FIG. 2.
FIG. 2.

Absolute errors/ppm in the computed total Coulomb energy of long-chain alkanes and diamond fragments plotted against the number of atoms with a density precomputed at the BLYP/SVP level using the spectral-element method with adaptive resolution.

Tables

Generic image for table
Table I.

Accuracy of the integrated density and Coulomb energy for a single spherical Gaussian distribution of variable exponent, using a Chebyshev expansion of order to 96 on a cube of side . The relative error (in ppm) is obtained by comparison with the exact analytical value. The data in parentheses is taken from Ref. 40 using finite elements of sixth-order LIPs on a uniform grid.

Generic image for table
Table II.

Errors and CPU times/s for the calculation of the total Coulomb energy of the He, Ne, Ar, and Kr atoms with a BLYP/TZVP density using four different methods (A, B, C, and D). A and B use the HP scheme. C and D use the LP scheme. A and C use adaptive resolution of the Chebyshev basis. B and D use the nonadapative algorithm. is the (maximum) order of Chebyshev polynomials in each spectral element.

Loading

Article metrics loading...

/content/aip/journal/jcp/129/18/10.1063/1.3009264
2008-11-11
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A linear-scaling spectral-element method for computing electrostatic potentials
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/18/10.1063/1.3009264
10.1063/1.3009264
SEARCH_EXPAND_ITEM