Physics – Condensed Matter – Materials Science
Scientific paper
2009-09-30
J. Chem. Phys. 122, 014112 (2005)
Physics
Condensed Matter
Materials Science
13 pages, 4 figures
Scientific paper
10.1063/1.1829049
We investigate the properties of norm-conserving pseudopotentials (effective core potentials) generated by inversion of the Hartree-Fock equations. In particular we investigate the asymptotic behaviour as $\mathbf{r} \to \infty$ and find that such pseudopotentials are non-local over all space, apart from a few special special cases such H and He. Such extreme non-locality leads to a lack of transferability and, within periodic boundary conditions, an undefined total energy. The extreme non-locality must therefore be removed, and we argue that the best way to accomplish this is a minor relaxation of the norm-conservation condition. This is implemented, and pseudopotentials for the atoms H$-$Ar are constructed and tested.
Needs Richard J.
Trail John Robert
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