Designed nonlocal pseudopotentials for enhanced transferability

1997/11/17 by Nicholas J. Ramer, Ramer, Nicholas J., Andrew M. Rappe +1 · 2 citations
Physics and Astronomy · #Condensed Matter (cond-mat) #FOS: Physical sciences #cond-mat

paper · pdf · doi:10.48550/arxiv.cond-mat/9711163

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

arxiv created 1997/11/17 · arxiv updated 2009/11/30

Abstract

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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