Contour plot of the electron density of a C6H6 molecule in the symmetry plane.
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.
Contour plot of the electron density of a Na40 cluster in a plane through the center of mass.
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 .
Same as Fig. 4 , but for C60.
Same as Fig. 4 , but for Mg30.
Same as Fig. 4 , but for Na40.
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) .
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.
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.
Article metrics loading...
Full text loading...