Projector augmented wave method:ab initio molecular dynamics with full wave functions

A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab initio molecular dynamics simulations with full wave functions. It extends and combines the traditions of existing...

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Bibliographic Details
Published in:Bulletin of materials science 2003-01, Vol.26 (1), p.33-41
Main Authors: Blöchl, Peter E., Först, Clemens J., Schimpl, Johannes
Format: Article
Language:English
Subjects:
Materials science
Molecular dynamics
Projectors
Pseudopotentials
Simulation
Studies
Wave functions
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Summary:A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab initio molecular dynamics simulations with full wave functions. It extends and combines the traditions of existing augmented wave methods and the pseudopotential approach. Without sacrificing efficiency, the PAW method avoids transferability problems of the pseudopotential approach and it has been valuable to predict properties that depend on the full wave functions.
ISSN:0250-4707
0973-7669
DOI:10.1007/BF02712785