Phys. Rev. B 59, 12471–12478 (1999)Designed nonlocal pseudopotentials for enhanced transferabilityReceived 4 November 1998; published in the issue dated 15 May 1999 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/doi/10.1103/PhysRevB.59.12471
DOI:
10.1103/PhysRevB.59.12471
PACS:
31.15.Ar, 71.20.Dg
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.