Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange

Chemical Physics

Volumn 356, Issue 1-3, 2009, Pages 98-109

  Neese, Frank ^a,b   Wennmohs, Frank ^a   Hansen, Andreas ^a   Becker, Ute ^b  

^a UNIVERSITY OF BONN   (Germany)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

Density fitting; Hartree Fock; Hybrid DFT; Numerical integration; Parallel electronic structure

Indexed keywords

EID: 59349105675     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2008.10.036     Document Type: Article

References (94)

1. Almlöf J., Faegri K., and Korsell K. J. Comput. Chem. 3 (1982) 385
2. Häser M., and Ahlrichs R. J. Comput. Chem. 10 (1989) 104
3. Horn H., Weiss H., Häser M., Ehrig M., and Ahlrichs R. J. Comput. Chem. 12 (1991) 1058
4. Brode S., Horn H., Ehrig M., Moldrup D., Rice J.E., and Ahlrichs R. J. Comput. Chem. 14 (1993) 1142
5. Häser M., Ahlrichs R., Baron H.P., Weis P., and Horn H. Theor. Chim. Acta 83 (1992) 455
6. Gill P.M.W., Johnson B.G., and Pople J.A. Chem. Phys. Lett. 217 (1994) 65
7. Lambrecht D.S., Doser B., and Ochsenfeld C. J. Chem. Phys. 123 (2005)
8. Panas I., Almlöf J., and Feyereisen M.W. Int. J. Quantum Chem. 40 (1991) 797
9. Almlöf J., Truhlar D.G., and Lybrand T.P. Interdiscipl. Sci. Rev. 15 (1990) 252
10. Ahmadi G.R., and Almlöf J. Chem. Phys. Lett. 246 (1995) 364
11. Panas I., and Almlöf J. Int. J. Quantum Chem. 42 (1992) 1073
12. Choi C.H., Ruedenberg K., and Gordon M.S. J. Comput. Chem. 22 (2001) 1484
13. Kudin K.N., and Scuseria G.E. J. Chem. Phys. 111 (1999) 2351
14. White C.A., Johnson B.G., Gill P.M.W., and Head-Gordon M. Chem. Phys. Lett. 248 (1996) 482
15. Burant J.C., Strain M.C., Scuseria G.E., and Frisch M.J. Chem. Phys. Lett. 248 (1996) 43
16. Burant J.C., Strain M.C., Scuseria G.E., and Frisch M.J. Chem. Phys. Lett. 258 (1996) 45
17. White C.A., Johnson B.G., Gill P.M.W., and Head-Gordon M. Chem. Phys. Lett. 230 (1994) 8
18. White C.A., and Head-Gordon M. J. Chem. Phys. 101 (1994) 6593
19. Challacombe M., Schwegler E., and Almlöf J. J. Chem. Phys. 104 (1996) 4685
20. Schwegler E., Challacombe M., and Head-Gordon M. J. Chem. Phys. 109 (1998) 8764
21. Challacombe M., and Schwegler E. J. Chem. Phys. 106 (1997) 5526
22. Liang W.Z., Shao Y.H., Ochsenfeld C., Bell A.T., and Head-Gordon M. Chem. Phys. Lett. 358 (2002) 43
23. Ochsenfeld C., White C.A., and Head-Gordon M. J. Chem. Phys. 109 (1998) 1663
24. White C.A., and Head-Gordon M. J. Chem. Phys. 104 (1996) 2620
25. Baerends E.J., Ellis D.E., and Ros P. Chem. Phys. 2 (1973) 41
26. Whitten J.L. J. Chem. Phys. 58 (1973) 4496
27. Dunlap B.I. Phys. Chem. Chem. Phys. 2 (2000) 2113
28. Dunlap B.I. J. Mol. Struct. Theochem. 529 (2000) 37
29. Dunlap B.I., Connolly J.W.D., and Sabin J.R. J. Chem. Phys. 71 (1979) 3396
30. Vahtras O., Almlöf J., and Feyereisen M.W. Chem. Phys. Lett. 213 (1993) 514
31. Eichkorn K., Weigend F., Treutler O., and Ahlrichs R. Theor. Chem. Acc. 97 (1997) 119
32. Eichkorn K., Treutler O., Ohm H., Haser M., and Ahlrichs R. Chem. Phys. Lett. 242 (1995) 652
33. Sierka M., Hogekamp A., and Ahlrichs R. J. Chem. Phys. 118 (2003) 9136
34. Neese F. J. Comput. Chem. 24 (2003) 1740
35. Sodt A., Subotnik J.E., and Head-Gordon M. J. Chem. Phys. 125 (2006)
36. Friesner R.A. Chem. Phys. Lett. 116 (1985) 39
37. Friesner R.A. J. Chem. Phys. 85 (1986) 1462
38. Friesner R.A. J. Chem. Phys. 86 (1986) 3522
39. Becke A.D. J. Chem. Phys. 98 (1993) 1372
40. Della Sala F., and Görling A. J. Chem. Phys. 115 (2001) 5718
41. Grimme S. J. Chem. Phys. 118 (2003) 9095
42. Feyereisen M.W., Fitzgerald G., and Komornicki A. Chem. Phys. Lett. 208 (1993) 359
43. Weigend F. Theor. Chem. Acc. 97 (1997) 331
44. Weigend F., Haser M., Patzelt H., and Ahlrichs R. Chem. Phys. Lett. 294 (1998) 143
45. Neese F., Schwabe T., and Grimme S. J. Chem. Phys. 126 (2007) 124115
46. Distasio R.A., Steele R.P., Rhee Y.M., Shao Y.H., and Head-Gordon M. J. Comput. Chem. 28 (2007) 839
47. Grimme S., Steinmetz M., and Korth M. J. Org. Chem. 72 (2007) 2118
48. Grimme S., and Neese F. J. Chem. Phys. 127 (2007) 154116
49. Schwabe T., and Grimme S. Phys. Chem. Chem. Phys. 8 (2006) 4398
50. Grimme S., Mück-Lichtenfeld C., Würthwein E.-U., Ehler A.W., Goumans T.P.M., and Lammertsma K. J. Phys. Chem. A 110 (2006) 2583
51. Grimme S. J. Chem. Phys. 124 (2006) 34108
52. Tarnopolsky A., Karton A., Sertchook R., Vuzman D., and Martin J.M.L. J. Phys. Chem. A 112 (2008) 3
53. Kossmann S., Kirchner B., and Neese F. Mol. Phys. 105 (2007) 2049
54. Almlöf J. In: Yarkony D.R. (Ed). Modern Electronic Structure Theory (1995), Word Scientific, Singapore 110
55. Neese F., and Olbrich G. Chem. Phys. Lett. 362 (2002) 170
56. Sinnecker S., Svensen N., Barr E.W., Ye S., Bollinger J.M., Neese F., and Krebs C. J. Am. Chem. Soc. 129 (2007) 6168
57. Ray K., George S.D., Solomon E.I., Wieghardt K., and Neese F. Chem. Eur. J. 13 (2007) 2783
58. Muresan N., Chlopek K., Weyhermüller T., Neese F., and Wieghardt K. Inorg. Chem. 46 (2007) 5327
59. Petrenko T., Ray K., Wieghardt K.E., and Neese F. J. Am. Chem. Soc. 128 (2006) 4422
60. Berry J.F., Bill E., Neese F., Garcia-Serres R., Weyhermüller T., and Wieghardt K. Inorg. Chem. 45 (2006) 2027
61. Kendall R.A., and Früchtl H.A. Theor. Chem. Acc. 97 (1997) 158
62. F. Neese, Habilitation Thesis, Universität Konstanz, Konstanz, 2001.
63. Weigend F. Phys. Chem. Chem. Phys. 4 (2002) 4285
64. Polly R., Werner H.J., Manby F.R., and Knowles P.J. Mol. Phys. 102 (2004) 2311
65. Sodt A., and Head-Gordon M. J. Chem. Phys. 128 (2008) 104106
66. Aquilante F., Pedersen T.B., and Lindh R. J. Chem. Phys. 126 (2007) 194106
67. Won Y., Lee J.-G., Ringnalda M.N., and Friesner R.A. J. Chem. Phys. 94 (1991) 8152
68. Ringnalda M.N., Belhadj M., and Friesner R.A. J. Chem. Phys. 93 (1990) 3397
69. Greeley B.H., Russo T.V., Mainz D.T., Friesner R.A., Langlois J.-M., Goddard III W.A., Donnelly E.R., and Ringnalda M.N. J. Chem. Phys. 101 (1994) 4028
70. Ko C., Malick D.K., Bradon D.A., Friesner R.A., and Martinez T.J. J. Chem. Phys. 128 (2008) 104103
71. Friesner R.A. Proc. Natl. Acad. Sci. USA 104 (2005) 6648
72. Friesner R.A., and Dunietz B.D. Acc. Chem. Res. 34 (2001) 351
73. Murphy R.B., Cao Y., Beachy M.D., Ringnalda M.N., and Friesner R.A. J. Chem. Phys. 112 (2000) 10131
74. Termath V., and Handy N.C. Chem. Phys. Lett. 230 (1994) 17
75. van Wüllen C. Chem. Phys. Lett. 245 (1995) 648
76. Cao Y., Beachy M.D., Morrill B.D.A.L., Ringnalda M.N., and Friesner R.A. J. Chem. Phys. 122 (2005) 224116
77. Cao Y.X., and Friesner R.A. J. Chem. Phys. 122 (2005)
78. Friesner R.A., and Guallar V. Ann. Rev. Phys. Chem. 56 (2005) 389
79. McMurchie L.E., and Davidson E.R. J. Comput. Phys. 26 (1978) 218
80. Helgaker T., and Taylor P.R. In: Yarkony D.R. (Ed). Modern Electronic Structure Theory (1995), World Scientific, Singapore 725
81. Becke A.D. J. Chem. Phys. 88 (1988) 2547
82. Neese F. ORCA, an ab initio, Density Functional and Semi-empirical Program Package (2008), University of Bonn, Germany
83. Schäfer A., Horn H., and Ahlrichs R. J. Chem. Phys. 97 (1992) 2571
84. Schäfer A., Huber C., and Ahlrichs R. J. Chem. Phys. 100 (1994) 5829
85. Weigend F., Furche F., and Ahlrichs R. J. Chem. Phys. 119 (2003) 12753
86. R. Ahlrichs et al. Basis sets were obtained from the ftp server of the Karlsruhe quantum chemistry group, ftp.chemie.uni-karlsruhe.de/pub/basen.
87. Krack M., and Köster A.M. J. Chem. Phys. 108 (1998) 3226
88. Gill P.M.W., Johnson B.G., and Pople J.A. Chem. Phys. Lett. 209 (1993) 506
89. Fischer T.H., and Almlöf J. J. Phys. Chem. 96 (1992) 9768
90. Neese F. Chem. Phys. Lett. 325 (2000) 93
91. Treutler O., and Ahlrichs R. J. Chem. Phys. 102 (1995) 346
92. Weigend F., and Ahlrichs R. Phys. Chem. Chem. Phys. 7 (2005) 3297
93. Curtiss L.A., Redfern P.C., Raghavachari K., and Pople J.A. J. Chem. Phys. 106 (1997) 1063
94. S. Grimme, personal communication, 2008.