9 research outputs found
Accurate structure factors from pseudopotential methods
Highly accurate experimental structure factors of silicon are available in
the literature, and these provide the ideal test for any \emph{ab initio}
method for the construction of the all-electron charge density. In a recent
paper [J. R. Trail and D. M. Bird, Phys. Rev. B {\bf 60}, 7863 (1999)] a method
has been developed for obtaining an accurate all-electron charge density from a
first principles pseudopotential calculation by reconstructing the core region
of an atom of choice. Here this method is applied to bulk silicon, and
structure factors are derived and compared with experimental and Full-potential
Linear Augmented Plane Wave results (FLAPW). We also compare with the result of
assuming the core region is spherically symmetric, and with the result of
constructing a charge density from the pseudo-valence density + frozen core
electrons. Neither of these approximations provide accurate charge densities.
The aspherical reconstruction is found to be as accurate as FLAPW results, and
reproduces the residual error between the FLAPW and experimental results.Comment: 6 Pages, 3 figure