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1.
1.C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
http://dx.doi.org/10.1103/RevModPhys.23.69
2.
2.L. E. McMurchie and E. R. Davidson, J. Comput. Phys. 26, 218 (1978).
http://dx.doi.org/10.1016/0021-9991(78)90092-X
3.
3.J. Rys, M. Dupuis, and H. F. King, J. Comput. Chem. 4, 154 (1983).
http://dx.doi.org/10.1002/jcc.540040206
4.
4.S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986).
http://dx.doi.org/10.1063/1.450106
5.
5.P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
http://dx.doi.org/10.1016/0009-2614(80)80396-4
6.
6.K. N. Kudin, G. E. Scuseria, and E. Cancs, J. Chem. Phys. 116, 8255 (2002).
http://dx.doi.org/10.1063/1.1470195
7.
7.X. Hu and W. Yang, J. Chem. Phys. 132, 054109 (2010).
http://dx.doi.org/10.1063/1.3304922
8.
8.J. Almlöf, K. Faegri, M. Feyereisen, and K. Korsell, DISCO, a DirectSCF and MP2 Program (University of Minnesota, Minneapolis, MN, 1982).
9.
9.J. H. Van Lenthe, R. Zwaans, H. J. J. Van Dam, and M. F. Guest, J. Comput. Chem. 27, 926 (2006).
http://dx.doi.org/10.1002/jcc.20393
10.
10.J. Almlöf, K. Faegri, and K. Korsell, J. Comput. Chem. 3, 385 (1982).
http://dx.doi.org/10.1002/jcc.540030314
11.
11.R. A. Friesner, J. Chem. Phys. 86, 3522 (1987).
http://dx.doi.org/10.1063/1.451955
12.
12.M. Häser and R. Ahlrichs, J. Comput. Chem. 10, 104 (1989).
http://dx.doi.org/10.1002/jcc.540100111
13.
13.O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993).
http://dx.doi.org/10.1016/0009-2614(93)89151-7
14.
14.C. A. White, B. G. Johnson, P. M. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
http://dx.doi.org/10.1016/0009-2614(94)01128-1
15.
15.M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
http://dx.doi.org/10.1126/science.271.5245.51
16.
16.C. A. White and M. HeadGordon, J. Chem. Phys. 104, 2620 (1996).
http://dx.doi.org/10.1063/1.470986
17.
17.E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997).
http://dx.doi.org/10.1063/1.473833
18.
18.R. Polly, H.-J. Werner, F. R. Manby, and P. J. Knowles, Mol. Phys. 102, 2311 (2004).
http://dx.doi.org/10.1080/0026897042000274801
19.
19.L. Füsti-Molnár and P. Pulay, J. Chem. Phys. 117, 7827 (2002).
http://dx.doi.org/10.1063/1.1510121
20.
20.H. Koch, A. S. de Meras, and T. B. Pedersen, J. Chem. Phys. 118, 9481 (2003).
http://dx.doi.org/10.1063/1.1578621
21.
21.D. S. Lambrecht and C. Ochsenfeld, J. Chem. Phys. 123, 184101 (2005).
http://dx.doi.org/10.1063/1.2079967
22.
22.F. Neese, F. Wennmohs, A. Hansen, and U. Becker, Chem. Phys. 356, 98 (2009).
http://dx.doi.org/10.1016/j.chemphys.2008.10.036
23.
23.R. McWeeny, Proc. R. Soc. London, Ser. A 235, 496 (1956).
http://dx.doi.org/10.1098/rspa.1956.0100
24.
24.X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993).
http://dx.doi.org/10.1103/PhysRevB.47.10891
25.
25.M. S. Daw, Phys. Rev. B 47, 10895 (1993).
http://dx.doi.org/10.1103/PhysRevB.47.10895
26.
26.J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106, 5569 (1997).
http://dx.doi.org/10.1063/1.473579
27.
27.A. H. R. Palser and D. E. Manolopoulos, Phys. Rev. B 58, 12704 (1998).
http://dx.doi.org/10.1103/PhysRevB.58.12704
28.
28.M. Challacombe, J. Chem. Phys. 110, 2332 (1999).
http://dx.doi.org/10.1063/1.477969
29.
29.A. D. Daniels and G. E. Scuseria, J. Chem. Phys. 110, 1321 (1999).
http://dx.doi.org/10.1063/1.478008
30.
30.E. H. Rubensson, E. Rudberg, and P. Sałek, J. Chem. Phys. 128, 074106 (2008).
http://dx.doi.org/10.1063/1.2826343
31.
31.G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999).
http://dx.doi.org/10.1021/jp990629s
32.
32.N. Luehr, I. S. Ufimtsev, and T. J. Martínez, J. Chem. Theory Comput. 7, 949 (2011).
http://dx.doi.org/10.1021/ct100701w
33.
33.F. Neese, WIREs: Comput. Mol. Sci. 2, 73 (2012).
http://dx.doi.org/10.1002/wcms.81
34.
34.J. Kussmann, M. Beer, and C. Ochsenfeld, WIREs: Comput. Mol. Sci. 3, 614 (2013).
http://dx.doi.org/10.1002/wcms.1138
35.
35.E. Rudberg, E. H. Rubensson, and P. Saek, J. Chem. Theory Comput. 7, 340 (2011).
http://dx.doi.org/10.1021/ct100611z
36.
36.I. S. Ufimtsev and T. J. Martínez, J. Chem. Theory Comput. 4, 222 (2008).
http://dx.doi.org/10.1021/ct700268q
37.
37.I. S. Ufimtsev and T. J. Martínez, J. Chem. Theory Comput. 5, 1004 (2009).
http://dx.doi.org/10.1021/ct800526s
38.
38.I. S. Ufimtsev and T. J. Martínez, J. Chem. Theory Comput. 5, 2619 (2009).
http://dx.doi.org/10.1021/ct9003004
39.
39.A. V. Titov, I. S. Ufimtsev, N. Luehr, and T. J. Martínez, J. Chem. Theory Comput. 9, 213 (2013).
http://dx.doi.org/10.1021/ct300321a
40.
40.B. Jansik et al., Phys. Chem. Chem. Phys. 11, 5805 (2009).
http://dx.doi.org/10.1039/b901987a
41.
41.A. D. Becke and R. M. Dickson, J. Chem. Phys. 89, 2993 (1988).
http://dx.doi.org/10.1063/1.455005
42.
42.J. M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).
http://dx.doi.org/10.1088/0953-8984/14/11/302
43.
43.W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc. 108, 4315 (1986).
http://dx.doi.org/10.1021/ja00275a013
44.
44.See supplementary material at http://dx.doi.org/10.1063/1.4945277 for test set geometries, raw input/output file pairs, and additional analysis.[Supplementary Material]
45.
45.K. Yasuda, J. Chem. Theory Comput. 4, 1230 (2008).
http://dx.doi.org/10.1021/ct8001046
46.
46.D. L. Wilhite and R. N. Euwema, J. Chem. Phys. 61, 375 (1974).
http://dx.doi.org/10.1063/1.1681647
47.
47.S. Tomov, J. Dongarra, and M. Baboulin, Parallel Comput. 36, 232 (2010).
http://dx.doi.org/10.1016/j.parco.2009.12.005
48.
48.E. G. Hohenstein, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 137, 044103 (2012).
http://dx.doi.org/10.1063/1.4732310
49.
49.R. M. Parrish, E. G. Hohenstein, T. J. Martínez, and C. D. Sherrill, J. Chem. Phys. 137, 224106 (2012).
http://dx.doi.org/10.1063/1.4768233
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/content/aip/journal/jcp/144/13/10.1063/1.4945277
2016-04-05
2016-12-08

Abstract

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized SCF implementation.

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