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There are at least three well-known published sets of NC-PP's:
those of Bachelet, Hamann, and Schlüter [4],
those of Gonze, Stumpf, and Scheffler [5], and
those of Goedecker, Teter, and Hutter [6].
Moreover, all major packages for electronic-structure calculations
include a downloadable table of PP's. One could then wonder
what a PP generation code is useful for. The problem is that
sometimes available PP's will not suit your needs. For instance,
you may want:
- -
- a better accuracy;
- -
- PP's generated with some exotic or new exchange-correlation
functional;
- -
- a different partition of electrons into valence and core;
- -
- ``softer'' PP's (i.e. PP that require a smaller cutoff
in plane-wave calculations);
- -
- PP's with a core-hole for calculations of X-ray Adsorption
Spectra;
- -
- all-electron wavefunctions reconstruction (requires the
knowledge of atomic all-electron and pseudo-orbitals used in
the generation of PP's);
or you may simply want to know what is a PP, how to produce PP's,
how reliable they are.
Next: 1.2 About similar work
Up: 1 Introduction
Previous: 1 Introduction
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Filippo Spiga
2016-04-24