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      https://www.ias.ac.in/article/fulltext/boms/026/01/0033-0041

    • Keywords

       

      Electronic structure calculations; ab initio molecular dynamics; pseudopotentials; augmented wave methods.

    • Abstract

       

      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.

    • Author Affiliations

       

      Peter E Blöchl1 Clemens J Först2 Johannes Schimpl1

      1. Clausthal University of Technology, Institute for Theoretical Physics, Leibnizstr.10, D-38678 Clausthal-Zellerfeld, Germany
      2. Vienna University of Technology, Institute for Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
    • Dates

       
  • Bulletin of Materials Science | News

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