Abstract
A method is introduced for computing norm-conserving pseudopotentials from all-electron atom potentials at arbitrary energies, rather than at bound-state energies only, as in existing methods. This is shown to introduce considerable additional flexibility and convenience in constructing these potentials, and in dealing with certain ``problem'' atoms. As an example of such a case, pseudopotential and all-electron calculations of the electronic structure and structural energy of bulk BaSe are compared.
Keywords
PseudopotentialElectronNorm (philosophy)PhysicsAtom (system on chip)Quantum mechanicsTheoretical physicsAtomic physicsComputer science
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Publication Info
- Year
- 1989
- Type
- article
- Volume
- 40
- Issue
- 5
- Pages
- 2980-2987
- Citations
- 1152
- Access
- Closed
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Cite This
D. R. Hamann
(1989).
Generalized norm-conserving pseudopotentials.
Physical review. B, Condensed matter
, 40
(5)
, 2980-2987.
https://doi.org/10.1103/physrevb.40.2980
Identifiers
- DOI
- 10.1103/physrevb.40.2980