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

Peter E. Blöchl1, Clemens J. Först1,2, Johannes Schimpl1
1Institute for Theoretical Physics, Clausthal University of Technology, Clausthal-Zellerfeld, Germany
2Institute for Materials Chemistry, Vienna University of Technology,Vienna,Austria

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AbInit http://www.mapr.ucl.ac.be/ABINIT/

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