A simple analytic representation for first-principles pseudopotentials
- 20 January 1983
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 16 (2) , L29-L34
- https://doi.org/10.1088/0022-3719/16/2/002
Abstract
A simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The main body of the resulting pseudopotential is completely analytic and fitting the remaining parts to analytic functions is very easy and accurate. The final form of the pseudopotential reduces to a modified form of the optimised Heine-Abarenkov model potential.Keywords
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