Designed nonlocal pseudopotentials for enhanced transferability

Details Designed nonlocal pseudopotentials for enhanced transferability Designed nonlocal pseudopotentials for enhanced transferability

1997-11-17

arxiv.org/abs/cond-mat/9711163v1

Physics

Condensed Matter

ReVTeX,5 pages two-column format, 1 ps figure, submitted to Physical Review B - Rapid Communications

Scientific paper

A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48, 1425 (1982)]. By adjusting the functional form of the local potential, we are able to improve the agreement with all-electron calculations. Results are presented for the Ca atomic pseudopotential. Configuration testing, logarithmic derivatives and chemical hardness all confirm the accuracy of these new pseudopotentials.

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