Reformulation of generalized separable pseudopotentials
Journal Article
·
· Physical Review, B: Condensed Matter; (United States)
- School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)
The possibility of constructing transferable and separable pseudopotentials for use in conventional electronic-structure calculations is examined and a scheme to derive fully separable (nonlocal) pseudopotentials from isolated atoms is described. The transferability of these potentials can be improved systematically by increasing the number of reference energies in the construction, as proposed previously by Bloechl (Phys. Rev. B 41, 5414 (1990)). However, in the current scheme, the logarithmic derivatives of the pseudo-wave-functions at these reference energies are matched directly to the {ital all}{minus}{ital electron} results as closely as possible, while keeping the nonlocal operator Hermitian. An example is shown for the sodium atom.
- OSTI ID:
- 7048672
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 45:20; ISSN PRBMD; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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