Abstract
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.
Keywords
PseudopotentialProjectorEnvelope (radar)Plane waveSeparable spaceWave functionPhysicsFunction (biology)Classical mechanicsQuantum mechanicsMathematical analysisMathematicsComputer scienceOptics
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Publication Info
- Year
- 1994
- Type
- article
- Volume
- 50
- Issue
- 24
- Pages
- 17953-17979
- Citations
- 85109
- Access
- Closed
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Cite This
Peter E. Blöchl
(1994).
Projector augmented-wave method.
Physical review. B, Condensed matter
, 50
(24)
, 17953-17979.
https://doi.org/10.1103/physrevb.50.17953
Identifiers
- DOI
- 10.1103/physrevb.50.17953