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

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The 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 augmented wave methods and the pseudopotential approach. Without sacrificing efficiency, the PAW...

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ژورنال

عنوان ژورنال: Bulletin of Materials Science

سال: 2003

ISSN: 0250-4707,0973-7669

DOI: 10.1007/bf02712785