The application of pseudopotentials to low-energy electron diffraction I. Calculation of the potential and `inner potential'
- 1 July 1969
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 2 (7) , 1215-1221
- https://doi.org/10.1088/0022-3719/2/7/314
Abstract
We explain how to set up a potential suitable for low-energy electron diffraction (LEED) calculations. It is found that for off-diagonal matrix elements, the exchange contribution must be calculated from the full Hartree-Fock exchange operator and not from the local Slater approximation. The potential has to be transformed into a pseudopotential to obtain good convergence inkspace. Some numbers, which include the `inner potential', are presented from calculations on nickel, niobium and graphite. Comparison with experiment shows the potentials to be accurate to within ±2 eV.Keywords
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