Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

Computer Physics Communications

Volumn 167, Issue 2, 2005, Pages 103-128

  Vandevondele, Joost ^a   Krack, Matthias ^b   Mohamed, Fawzi ^b   Parrinello, Michele ^b   Chassaing, Thomas ^c   Hutter, Jürg ^c  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b ETH ZURICH   (Switzerland)

^c UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

Ab initio molecular dynamics; Density functional theory (DFT); Gaussian and plane waves method (GPW); Linear scaling electronic structure methods

Indexed keywords

CALCULATIONS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; MATRIX ALGEBRA; MOLECULAR DYNAMICS; WAVE EQUATIONS;

AB INITIO MOLECULAR DYNAMICS; DENSITY FUNCTIONAL THEORY (DFT); GAUSSIAN AND PLANE WAVE METHODS (GPW); LINEAR SCALING ELECTRONIC STRUCTURE METHODS;

PROBABILITY DENSITY FUNCTION;

EID: 15344345714     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2004.12.014     Document Type: Article

References (81)

1. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 B864
2. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
3. S. Goedecker Rev. Mod. Phys. 71 1999 1085
4. G. Lippert, J. Hutter, and M. Parrinello Mol. Phys. 92 1997 477
5. The CP2K developers group http://cp2k.berlios.de/ 2004
6. D. Marx, and J. Hutter in: J. Grotendorst (Ed.), NIC Series, vol. 1, Modern Methods and Algorithms of Quantum Chemistry, FZ Jülich, Germany, 2000, pp. 329-477; see also http://www.fz-juelich.de/nic-series/Volume1/
7. L. Füsti-Molnár, and P. Pulay J. Chem. Phys. 116 2002 7795
8. L. Füsti-Molnár, and P. Pulay J. Chem. Phys. 117 2002 7827
9. L. Füsti-Molnár, and P. Pulay J. Mol. Struct. (Theochem) 666 2003 25
10. L. Füsti-Molnár J. Chem. Phys. 119 2003 11080
11. J. Baker, L. Füsti-Molnár, and P. Pulay J. Phys. Chem. A 108 2004 3040
12. J.L. Whitten J. Chem. Phys. 58 1973 4496
13. B.I. Dunlap, J.W.D. Connolly, and J.R. Sabin J. Chem. Phys. 71 1979 4993
14. O. Vahtras, J. Almlöf, and M.W. Feyereisen Chem. Phys. Lett. 213 1993 514
15. K. Eichorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs Chem. Phys. Lett. 240 1995 283
16. K. Eichorn, F. Weigend, O. Treutler, and R. Ahlrichs Theor. Chem. Acc. 97 1997 119
17. B. Delley J. Chem. Phys. 92 1989 508
18. V. Termath, and N.C. Handy Chem. Phys. Lett. 230 1994 17
19. T.L. Beck Rev. Mod. Phys. 72 2000 1041
20. X. Chen, J.-M. Langlois, and W.A. Goddard III Phys. Rev. B 52 1995 2348
21. P. Ordejón, E. Artacho, and J.M. Soler Phys. Rev. B 53 1996 R10441
22. C.M. Goringe, E. Hernández, M.J. Gillan, and I.J. Bush Comput. Phys. Comm. 102 1997 1
23. S.D. Kenny, A.P. Horsfield, and H. Fujitani Phys. Rev. B 62 2000 4899
24. A.A. Mostofi, C.-K. Skylaris, P.D. Haynes, and M.C. Payne Comput. Phys. Comm. 147 2002 788
25. Y. Liu, D.A. Yarne, and M.E. Tuckerman Phys. Rev. B 68 2003 125110
26. M. Krack, and M. Parrinello Phys. Chem. Chem. Phys. 2 2000 2105
27. G. Hura, D. Russo, R.M. Glaeser, T. Head-Gordon, M. Krack, and M. Parrinello Phys. Chem. Chem. Phys. 5 2003 1981
28. I.-F.W. Kuo, and C.J. Mundy Science 303 2004 658
29. I.-F.W. Kuo, C.J. Mundy, M.J. McGrath, J.I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M.L. Klein, and F. Mohamed J. Phys. Chem. B 108 2004 12990
30. J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, M. Parrinello, J. Chem. Phys. (2004) 014515
31. S. Goedecker, M. Teter, and J. Hutter Phys. Rev. B 54 1996 1703
32. C. Hartwigsen, S. Goedecker, and J. Hutter Phys. Rev. B 58 1998 3641
33. G. Lippert, J. Hutter, and M. Parrinello Theor. Chem. Acc. 103 1999 124
34. T.H. Dunning J. Chem. Phys. 90 1989 1007
35. J. VandeVondele, and J. Hutter J. Chem. Phys. 118 2003 4365
36. A.D. Becke Phys. Rev. A 38 1988 3098
37. C.T. Lee, W.T. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
38. B. Miehlich, A. Savin, H. Stoll, and H. Preuss Chem. Phys. Lett. 157 1989 200
39. J.P. Perdew Phys. Rev. B 33 1986 8822
40. F.A. Hamprecht, A.J. Cohen, D.J. Tozer, and N.C. Handy J. Chem. Phys. 109 1998 6264
41. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
42. M.P. Allen, and D.J. Tildesley Computer Simulations of Liquids 1987 Claredon Press Oxford
43. A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik J. Chem. Phys. 112 2000 1670
44. A.D. Boese, and N.C. Handy J. Chem. Phys. 114 2001 5497
45. N.C. Handy, and A.J. Cohen J. Chem. Phys. 116 2002 5411
46. J.M. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria Phys. Rev. Lett. 91 2003 146401
47. A.D. Becke J. Chem. Phys. 98 1993 1372
48. A.D. Becke J. Chem. Phys. 98 1993 5648
49. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
50. J.A. White, and D.M. Bird Phys. Rev. B 50 1994 4954
51. L.C. Balbás, J.L. Martins, and J.M. Soler Phys. Rev. B 64 2001 165110
52. A.D. Becke J. Chem. Phys. 88 1988 2543
53. C.W. Murray, N.C. Handy, and G.J. Laming Mol. Phys. 78 1993 997
54. O.T. Treutler, and R. Ahlrichs J. Chem. Phys. 102 1995 346
55. S.G. Louie, S. Froyen, and M.L. Cohen Phys. Rev. B 26 1982 1738
56. D. Frenkel, and B. Smit Understanding Molecular Simulation, Computational Science Series, vol. 1 second ed. 2002 Academic Press
57. H. Bekker, E.J. Dijkstra, M.K.R. Renardus, and H.J.C. Berendsen Mol. Simul. 14 1995 137
58. P. Pulay Mol. Phys. 17 1969 197
59. BLAS, Basic Linear Algebra Subprograms http://www.netlib.org/blas/
60. LAPACK, Linear Algebra PACKage http://www.netlib.org/lapack/
61. FFTW, Fastest Fourier Transform in the West http://www.fftw.org/
62. MPI, Message Passing Interface http://www.mpi-forum.org/
63. ScaLAPACK, Scalable LAPACK http://www.netlib.org/scalapack/
64. OpenMP, Multi-platform shared-memory parallel programming http://www.openmp.org/
65. L.S. Blackford, J. Choi, A. Cleary, E. D'Azevedo, J. Demmel, I. Dhillon, J. Dongarra, S. Hammarling, G. Henry, and A. Petitet ScaLAPACK Users' Guide 1997 SIAM
66. CPMD, Version 3.7, copyright IBM Corp. 1990-2003, copyright MPI für Festkörperforschung Stuttgart 1997-2001 http://www.cpmd.org/
67. T. Helgaker, and P.R. Taylor Modern Electronic Structure Theory, Part II 1995 World Scientific Singapore
68. EMSL Gaussian Basis Set Order Form http://www.emsl.pnl.gov/forms/ basisform.html
69. D.E. Woon, and T.H. Dunning J. Chem. Phys. 98 1993 1358
70. P. Pulay J. Comput. Chem. 3 1982 556
71. P. Pulay Chem. Phys. Lett. 73 1980 393
72. R. Car, and M. Parrinello Phys. Rev. Lett. 55 1985 2471
73. T.A. Arias, M.C. Payne, and J.D. Joannopoulos Phys. Rev. Lett. 69 1992 1077
74. P. Pulay, and G. Fogarasi Chem. Phys. Lett. 386 2004 272
75. R.M. Dickson, and A.D. Becke J. Chem. Phys. 99 1993 3898
76. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
77. S.F. Boys, and F. Bernardi Mol. Phys. 19 4 1970 553 reprinted Mol. Phys. 100 1 2002 65 73
78. S.F. Boys, and F. Bernardi Mol. Phys. 19 4 1970 553 reprinted Mol. Phys. 100 1 2002 65 73
79. R. Parthasarathy, M. Malik, and S.M. Fridey Proc. Natl Acad. Sci. USA 79 1982 7292
80. H.M. Berman, W.K. Olson, D.L. Beveridge, J. Westbrook, A. Gelbin, T. Demeny, S.-H. Hsieh, A.R. Srinivasan, and B. Schneider Biophys. J. 63 1992 751
81. M. Krack, M. Parrinello, in: J. Grotendorst (Ed.), NIC Series, vol. 25, High Performance Computing in Chemistry, Report of the BMBF Project, Grand Number 01IRA17 A-C, FZ Jülich, Germany, 2004