Relativistic norm-conserving pseudopotentials
- 15 February 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 25 (4) , 2103-2108
- https://doi.org/10.1103/physrevb.25.2103
Abstract
The simple procedure to extract pseudopotentials from ab initio atomic calculations introduced by Hamann, Schlüter, and Chiang is extended to handle the case of heavy atoms. The solutions of the full core Dirac equation are used as references, following a recent suggestion by Kleinman. As an example, results for the atoms of group IV (C, Si, Ge, Sn, Pb) are presented.Keywords
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