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A full implementation of the response iteration scheme for density functional calculations
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10.1063/1.4801943
/content/aip/journal/jcp/138/16/10.1063/1.4801943
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801943

Figures

Image of FIG. 1.
FIG. 1.

Contour plot of the electron density of a C6H6 molecule in the symmetry plane.

Image of FIG. 2.
FIG. 2.

Contour plot of the electron density of a Mg30 cluster in a plane through the center of mass. Reprinted with permission from S. Janecek, E. Krotscheck, M. Liebrecht, and R. Wahl, Eur. Phys. J. D 63, 377–390 (2011). Copyright 2011 Springer-Verlag.

Image of FIG. 3.
FIG. 3.

Contour plot of the electron density of a Na40 cluster in a plane through the center of mass.

Image of FIG. 4.
FIG. 4.

The figure depicts the density update error η(k) as a function of iteration number k for C6H6. Results are shown for the method described in this work (red, solid line), the Anderson mixing method (green, dashed line), and simple mixing (blue, short-dashed line). The black line at constant value represents the convergence criterion ηmax. The starting density as well as the general settings for the DFT code, see Table I , were the same for all three calculations. Values for the mixing parameters can be found in Table II .

Image of FIG. 5.
FIG. 5.

Same as Fig. 4 , but for C60.

Image of FIG. 6.
FIG. 6.

Same as Fig. 4 , but for Mg30.

Image of FIG. 7.
FIG. 7.

Same as Fig. 4 , but for Na40.

Tables

Generic image for table
Table I.

Parameters used in the real-space density functional theory calculation. M is the number of mesh points used on a regular, Cartesian grid, d, denotes the r-space resolution, and ηmax is the convergence criterion for the density update error defined in Eq. (18) .

Generic image for table
Table II.

The table shows optimal mixing parameters λA and λL for Anderson and simple mixing, respectively, as well as the optimal numbers of previous, consecutive densities n A used in Anderson mixing.

Generic image for table
Table III.

The table shows, for each example system, the number of Kohn–Sham iterations until convergence has been reached. The values in brackets show the real-time speedup of the response algorithm, in single processor mode, relative to simple mixing.

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/content/aip/journal/jcp/138/16/10.1063/1.4801943
2013-04-25
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A full implementation of the response iteration scheme for density functional calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801943
10.1063/1.4801943
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