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.
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AbInit http://www.mapr.ucl.ac.be/ABINIT/
Andersen O K 1975Phys. Rev. B12 3060
Anisimov V I, Zaanen J and Andersen O K 1991Phys. Rev. B44 943
Antoncik E 1959J. Phys. Chem. Solids 10 314
Arnaud B and Alouani M 2000Phys. Rev. B62 4464
Bengone O, Alouani M, Blöchl P E and Hugel J 2000Phys. Rev. B62 16392
Blöchl PE 1994Phys. Rev. B50 17953
Blöchl P E 1995J. Chem. Phys. 103 7422
Blöchl P E 2000Phys. Rev. B62 6158
Blügel S, Kromen W and Schroeder K 2001Spring meeting of the German Physical Society 2001, Hamburg, Germany
Car R and Parrinello M 1985Phys. Rev. Lett. 55 2471
Hamann D R, Schlüter M and Chiang C 1979Phys. Rev. Lett. 43 1494
Herring C 1940Phys. Rev. 57 1169
Hobbs D, Kresse G and Hafner J 2000Phys. Rev. B62 11556
Hohenberg P and Kohn W 1964Phys. Rev. 136 B864
Holzwarth N A W, Mathews G E, Dunning R B, Tackett A R and Zheng Y 1997Phys. Rev. B55 2005
Jayawardane D N, Pickard C J, Brown L M and Payne M C 2001Phys. Rev. B64 115107
Kageshima H and Shiraishi K 1997Phys. Rev. B56 143985
Kohn W and Rostocker J 1954Phys. Rev. 94 1111
Kohn W and Sham L J 1965Phys. Rev. 140 A1133
Korringa J 1947Physica (Utrecht) 13 392
Kresse G and Joubert J 1999Phys. Rev. B59 1758
Louie S G, Froyen S and Cohen M L 1982Phys. Rev. B26 1738
Mauri F, Pfrommer B G and Louie S G 1996Phys. Rev. Lett. 11 5300
Petrilli H M, Blöchl P E, Blaha P and Schwarz K 1998Phys. Rev. B57 14690
Phillips J C and Kleinman L 1959Phys. Rev. 116 287
Pickard C J and Mauri F 2001Phys. Rev. B63 245101
Slater JC 1937Phys. Rev. 51 846
Tackett A R, Holzwarth N A W and Matthews G E 2001Comput. Phys. Commun. 135 329, 348
Valiev M and Weare J H 1999J. Phys. Chem. A103 10588
Vanderbilt D 1990Phys. Rev. B41 7892
Van deWalle C G and Blöchl P E 1993Phys. Rev. B47 4244
Wang I S Y and Karplus M 1973J. Am. Chem. Soc. 94 8160
Watson S C and Carter E A 1998Phys. Rev. B58 R13309
Woo T K, Margl P M, Blöchl P E and Ziegler T 1997J. Phys. Chem. B101 7879
Woo T K, Blöchl P E and Ziegler T 2000J. Mol. Struct. (Theo-chem.) 506 313
Zunger A and Cohen M 1978Phys. Rev. B18 5449
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Blöchl, P.E., Först, C.J. & Schimpl, J. Projector augmented wave method:ab initio molecular dynamics with full wave functions. Bull Mater Sci 26, 33–41 (2003). https://doi.org/10.1007/BF02712785
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DOI: https://doi.org/10.1007/BF02712785