Bulletin of Materials Science

, Volume 26, Issue 1, pp 33–41 | Cite as

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

  • Peter E. Blöchl
  • Clemens J. Först
  • Johannes Schimpl


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.


Electronic structure calculations ab initio molecular dynamics pseudopotentials augmented wave methods 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. AbInit Scholar
  2. Andersen O K 1975Phys. Rev. B12 3060Google Scholar
  3. Anisimov V I, Zaanen J and Andersen O K 1991Phys. Rev. B44 943Google Scholar
  4. Antoncik E 1959J. Phys. Chem. Solids 10 314CrossRefGoogle Scholar
  5. Arnaud B and Alouani M 2000Phys. Rev. B62 4464Google Scholar
  6. Bengone O, Alouani M, Blöchl P E and Hugel J 2000Phys. Rev. B62 16392Google Scholar
  7. Blöchl PE 1994Phys. Rev. B50 17953Google Scholar
  8. Blöchl P E 1995J. Chem. Phys. 103 7422CrossRefGoogle Scholar
  9. Blöchl P E 2000Phys. Rev. B62 6158Google Scholar
  10. Blügel S, Kromen W and Schroeder K 2001Spring meeting of the German Physical Society 2001, Hamburg, Germany Google Scholar
  11. Car R and Parrinello M 1985Phys. Rev. Lett. 55 2471CrossRefGoogle Scholar
  12. Hamann D R, Schlüter M and Chiang C 1979Phys. Rev. Lett. 43 1494CrossRefGoogle Scholar
  13. Herring C 1940Phys. Rev. 57 1169CrossRefGoogle Scholar
  14. Hobbs D, Kresse G and Hafner J 2000Phys. Rev. B62 11556Google Scholar
  15. Hohenberg P and Kohn W 1964Phys. Rev. 136 B864CrossRefGoogle Scholar
  16. Holzwarth N A W, Mathews G E, Dunning R B, Tackett A R and Zheng Y 1997Phys. Rev. B55 2005Google Scholar
  17. Jayawardane D N, Pickard C J, Brown L M and Payne M C 2001Phys. Rev. B64 115107Google Scholar
  18. Kageshima H and Shiraishi K 1997Phys. Rev. B56 143985Google Scholar
  19. Kohn W and Rostocker J 1954Phys. Rev. 94 1111CrossRefGoogle Scholar
  20. Kohn W and Sham L J 1965Phys. Rev. 140 A1133CrossRefGoogle Scholar
  21. Korringa J 1947Physica (Utrecht) 13 392CrossRefGoogle Scholar
  22. Kresse G and Joubert J 1999Phys. Rev. B59 1758Google Scholar
  23. Louie S G, Froyen S and Cohen M L 1982Phys. Rev. B26 1738Google Scholar
  24. Mauri F, Pfrommer B G and Louie S G 1996Phys. Rev. Lett. 11 5300Google Scholar
  25. Petrilli H M, Blöchl P E, Blaha P and Schwarz K 1998Phys. Rev. B57 14690Google Scholar
  26. Phillips J C and Kleinman L 1959Phys. Rev. 116 287CrossRefGoogle Scholar
  27. Pickard C J and Mauri F 2001Phys. Rev. B63 245101Google Scholar
  28. Slater JC 1937Phys. Rev. 51 846CrossRefGoogle Scholar
  29. Tackett A R, Holzwarth N A W and Matthews G E 2001Comput. Phys. Commun. 135 329, 348CrossRefGoogle Scholar
  30. Valiev M and Weare J H 1999J. Phys. Chem. A103 10588Google Scholar
  31. Vanderbilt D 1990Phys. Rev. B41 7892Google Scholar
  32. Van deWalle C G and Blöchl P E 1993Phys. Rev. B47 4244Google Scholar
  33. Wang I S Y and Karplus M 1973J. Am. Chem. Soc. 94 8160CrossRefGoogle Scholar
  34. Watson S C and Carter E A 1998Phys. Rev. B58 R13309Google Scholar
  35. Woo T K, Margl P M, Blöchl P E and Ziegler T 1997J. Phys. Chem. B101 7879Google Scholar
  36. Woo T K, Blöchl P E and Ziegler T 2000J. Mol. Struct. (Theo-chem.) 506 313CrossRefGoogle Scholar
  37. Zunger A and Cohen M 1978Phys. Rev. B18 5449Google Scholar

Copyright information

© Indian Academy of Sciences 2003

Authors and Affiliations

  • Peter E. Blöchl
    • 1
  • Clemens J. Först
    • 1
    • 2
  • Johannes Schimpl
    • 1
  1. 1.Institute for Theoretical PhysicsClausthal University of TechnologyClausthal-ZellerfeldGermany
  2. 2.Institute for Materials ChemistryVienna University of TechnologyViennaAustria

Personalised recommendations