Tests of the efficiency of an augmented distorted planewave basis in electronic structure calculations

• An augmented distorted planewave plus local orbital basis set has been developed and implemented in a simple fashion in order to test its efficiency for electronic structure calculations. It is based on the idea of using distorted planewaves (Gygi 1993 Phys. Rev. B 48 11692) as basis functions in the interstitial region instead of ordinary planewaves, as in the usual linearized augmented planewave and augmented planewave plus local orbitals methods. This is shown to lead to a significantly more rapid convergence for open structures as well as a modestly improved convergence for close packed structures.

Subject headings

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Keyword

Physics

Fysik

Publication and Content Type

ref (subject category)

art (subject category)