Designed nonlocal pseudopotentials for enhanced transferability
نویسندگان
چکیده
منابع مشابه
Designed nonlocal pseudopotentials for enhanced transferability
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 ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1999
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.59.12471