Projector augmented-wave method

Blochl, P.E.

doi:10.1103/PhysRevB.50.17953

Projector augmented-wave method

P.E. Blochl
(
- IBM, Zurich
)

Dec 15, 1994

26 pages

Published in:

Phys.Rev.B 50 (1994) 17953-17979

DOI:

10.1103/PhysRevB.50.17953

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Abstract: (APS)

An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function. The augmentation procedure is generalized in that partial-wave expansions are not determined by the value and the derivative of the envelope function at some muffin-tin radius, but rather by the overlap with localized projector functions. The pseudopotential approach based on generalized separable pseudopotentials can be regained by a simple approximation.

71.10.+x
71.20.Ad

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