APS » PROLA » Phys. Rev. B » Volume 59 » Issue 19

Phys. Rev. B 59, 12471 - 12478 (1999)

Designed nonlocal pseudopotentials for enhanced transferability

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Nicholas J. Ramer and Andrew M. Rappe
Department of Chemistry and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, Pennsylvania 19104

Received 4 November 1998

A pseudopotential generation method is presented which significantly improves transferability. The method exploits 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 H, Si, Ca, Zr, and Pb atomic pseudopotentials. Configuration testing, logarithmic derivatives, chemical hardness, and structural tests all confirm the accuracy of these pseudopotentials.


©1999 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v59/p12471
DOI: 10.1103/PhysRevB.59.12471
PACS: 31.15.Ar, 71.20.Dg

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