Density-functional expansion methods: Generalization of the auxiliary basis

Journal of Chemical Physics

Volumn 134, Issue 19, 2011, Pages

  Giese, Timothy J ^a   York, Darrin M ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITAL; AUXILIARY BASIS; AUXILIARY BASIS SETS; AUXILIARY FUNCTIONS; DENSITY FUNCTIONALS; DENSITY RESPONSE; DENSITY-FUNCTIONAL TIGHT-BINDING; EXPANSION METHODS; GAUSSIANS; HIGHER ORDER; INTERNUCLEAR SEPARATION; MULTIPOLE EXPANSIONS; OVERLAP INTEGRALS; SELF CONSISTENT CHARGES; SPIN DENSITIES;

ATOMS; CHEMICAL BONDS; MAPPING; MOLECULAR ORBITALS; WAVE FUNCTIONS;

EXPANSION;

WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; NORMAL DISTRIBUTION;

ALGORITHMS; MODELS, CHEMICAL; NORMAL DISTRIBUTION; WATER;

EID: 79957606521     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3587052     Document Type: Article

References (63)

1. M. Elstner, T. Frauenheim, E. Kaxiras, G. Seifert, and S. Suhai, Phys. Status Solidi. B 217, 357 (2000). 10.1002/(SICI)1521-3951(200001)217:1357::AID- PSSB3573.0.CO;2-J
2. Q. Cui, M. Elstner, E. Kaxiras, T. Frauenheim, and M. Karplus, J. Phys. Chem. B 105, 569 (2001). 10.1021/jp0029109 (Pubitemid 32159216)
3. M. Elstner, Theor. Chem. Acc. 116, 316 (2006). 10.1007/s00214-005-0066-0 (Pubitemid 44318433)
4. Y. Yang, H. Yu, D. M. York, Q. Cui, and M. Elstner, J. Phys. Chem. A 111, 10861 (2007). 10.1021/jp074167r (Pubitemid 350064055)
5. N. Otte, M. Scholten, and W. Thiel, J. Phys. Chem. A 111, 5751 (2007). 10.1021/jp0700130 (Pubitemid 47178747)
6. K. W. Sattelmeyer, J. Tirado-Rives, and W. L. Jorgensen, J. Phys. Chem. A 110, 13551 (2006). 10.1021/jp064544k (Pubitemid 46196892)
7. O. V. Shishkin, L. Gorb, A. V. Luzanov, M. Elstner, S. Suhai, and J. Leszczynski, J. Mol. Struct.: THEOCHEM 625, 295 (2003). 10.1016/S0166-1280(03) 00032-0
8. H. Zhou, E. Tajkhorshid, T. Frauenheim, S. Suhai, and M. Elstner, Chem. Phys. 277, 91 (2002). 10.1016/S0301-0104(01)00695-4
9. Y. Yang, H. Yu, D. York, M. Elstner, and Q. Cui, J. Chem. Theory Comput. 4, 2067 (2008). 10.1021/ct800330d
10. T. J. Giese and D. M. York, J. Chem. Phys. 133, 244107 (2010). 10.1063/1.3515479
11. M. Gaus, Q. Cui, and M. Elstner, J. Chem. Theory Comput. 7, 931 (2011). 10.1021/ct100684s
12. S. Kaminski, M. Gaus, P. Phatak, D. von Stetten, M. Elstner, and M. A. Mroginski, J. Chem. Theory Comput. 6, 1240 (2010). 10.1021/ct900660x
13. D. Riccardi, G. Li, and Q. Cui, J. Phys. Chem. B 108, 6467 (2004). 10.1021/jp037992q
14. A. Kumar, M. Elstner, and S. Suhai, Int. J. Quantum Chem. 95, 44 (2003). 10.1002/qua.10715
15. Z.-L. Cai, P. Lopez, J. R. Reimers, Q. Cui, and M. Elstner, J. Phys. Chem. A 111, 5743 (2007). 10.1021/jp071701m (Pubitemid 47166778)
16. M. Elstner, Q. Cui, P. Munih, E. Kaxiras, T. Frauenheim, and M. Karplus, J. Comput. Chem. 24, 565 (2003). 10.1002/jcc.10201
17. G. Dolgonos, B. Aradi, N. H. Moreira, and T. Frauenheim, J. Chem. Theory Comput. 6, 266 (2010). 10.1021/ct900422c
18. G. Zheng, H. A. Witek, P. Bobadova-Parvanova, S. Irle, D. G. Musaev, R. Prabhakar, and K. Morokuma, J. Chem. Theory Comput. 3, 1349 (2007). 10.1021/ct600312f
19. R. C. Walker, M. F. Crowley, and D. A. Case, J. Comput. Chem. 29, 1019 (2008). 10.1002/jcc.20857 (Pubitemid 351535401)
20. G. Seabra, R. C. Walker, M. Elstner, D. A. Case, and A. E. Roitberg, J. Phys. Chem. A 111, 5655 (2007). 10.1021/jp070071l (Pubitemid 47178745)
21. A. T. Paxton and J. J. Kohanoff, J. Chem. Phys. 134, 044130 (2011). 10.1063/1.3523983
22. J.-P. Piquemal, N. Gresh, and C. Giessner-Prettre, J. Phys. Chem. A 107, 10353 (2003). 10.1021/jp035748t
23. J. Piquemal, H. Chevreau, and N. Gresh, J. Chem. Theory Comput. 3, 824 (2007). 10.1021/ct7000182
24. H. Hu, Z. Lu, M. Elstner, J. Hermans, and W. Yang, J. Phys. Chem. A 111, 5685 (2007). 10.1021/jp070308d (Pubitemid 47166772)
25. B. I. Dunlap, N. Rsch, and S. B. Trickey, Mol. Phys. 108, 3167 (2010). 10.1080/00268976.2010.518982
26. B. I. Dunlap, J. Mol. Struct.: THEOCHEM, 529, 37 (2000). 10.1016/S0166-1280(00)00528-5
27. F. Weigand, M. Kattannek, and R. Ahlrichs, J. Chem. Phys. 130, 164106 (2009). 10.1063/1.3116103
28. F. Aquilante, L. Gagliardi, T. B. Pedersen, and R. Lindh, J. Chem. Phys. 130, 154107 (2009). 10.1063/1.3116784
29. Y. Jung, A. Sodt, P. W. Gill, and M. Head-Gordon, Proc. Natl. Acad. Sci. U.S.A. 102, 6692 (2005). 10.1073/pnas.0408475102 (Pubitemid 40675377)
30. G. R. Ahmadi and J. Almlf, Chem. Phys. Lett. 246, 364 (1995). 10.1016/0009-2614(95)01127-4
31. G. A. Cisneros, J. Piquemal, and T. A. Darden, J. Chem. Phys. 125, 184101 (2006). 10.1063/1.2363374 (Pubitemid 44749457)
32. D. M. Elking, G. A. Cisneros, J. Piquemal, T. A. Darden, and L. G. Pedersen, J. Chem. Theory Comput. 6, 190 (2010). 10.1021/ct900348b
33. J. Piquemal, G. Cisneros, P. Reinhardt, N. Gresh, and T. A. Darden, J. Chem. Phys. 124, 104101 (2006). 10.1063/1.2173256
34. N. Gresh, G. A. Cisneros, T. A. Darden, and J.-P. Piquemal, J. Chem. Theory Comput. 3, 1960 (2007). 10.1021/ct700134r
35. A. Sodt, J. E. Subotnik, and M. Head-Gordon, J. Chem. Phys. 125, 194109 (2006). 10.1063/1.2370949 (Pubitemid 44867322)
36. R. T. Gallant and A. St-Amant, Chem. Phys. Lett. 256, 569 (1996). 10.1016/0009-2614(96)00490-3 (Pubitemid 126161446)
37. F. Aquilante, R. Lindh, and T. B. Pedersen, J. Chem. Phys. 127, 114107 (2007). 10.1063/1.2777146 (Pubitemid 47461994)
38. A. M. Burow, M. Sierka, and F. Mohamed, J. Chem. Phys. 131, 214101 (2009). 10.1063/1.3267858
39. M. A. Watson, P. Saek, P. Macak, and T. Helgaker, J. Chem. Phys. 121, 2915 (2004). 10.1063/1.1771639
40. T. J. Giese and D. M. York, J. Comput. Chem. 29, 1895 (2008). 10.1002/jcc.20946
41. C. A. White, B. G. Johnson, P. M.W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994). 10.1016/0009-2614(94)01128-1
42. W. M.C. Foulkes and R. Haydock, Phys. Rev. B 39, 12520 (1989). 10.1103/PhysRevB.39.12520
43. D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998). 10.1103/PhysRevB.58.7260
44. G. Seifert, J. Phys. Chem. A 111, 5609 (2007). 10.1021/jp069056r (Pubitemid 47166763)
45. W. Kohn and L. Sham, Phys. Rev. A 140, A1133 (1965). 10.1103/PhysRev.140. A1133
46. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951). 10.1103/RevModPhys.23. 69
47. S. F. Boys, Proc. R. Soc. London A Mat. 200, 542 (1950) 10.1098/rspa.1950.0036
48. C. A. White and M. Head-Gordon, J. Chem. Phys. 104, 2620 (1996). 10.1063/1.470986
49. Y. Shao, C. A. White, and M. Head-Gordon, J. Chem. Phys. 114, 6572 (2001). 10.1063/1.1357441 (Pubitemid 32419531)
50. R. Ahlrichs, Phys. Chem. Chem. Phys. 6, 5119 (2004). 10.1039/b413539c
51. R. S. Mulliken, J. Am. Chem. Soc. 72, 4493 (1950). 10.1021/ja01166a045
52. J. A. Kalinowski, B. Lesyng, J. D. Thompson, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. A 108, 2545 (2004). 10.1021/jp037288+
53. C. H. Choi, J. Ivanic, M. S. Gordon, and K. Ruedenberg, J. Chem. Phys. 111, 8825 (1999). 10.1063/1.480229
54. B. I. Dunlap, J. Chem. Phys. 78, 3140 (1983). 10.1063/1.445228
55. T. J. Giese and D. M. York, J. Chem. Phys. 128, 064104 (2008). 10.1063/1.2821745 (Pubitemid 351264555)
56. E. W. Hobson, Proc. London Math. Soc. 24, 55 (1892). 10.1112/plms/s1-24. 1.55
57. A. W. Niukkanen, J. Math. Phys. 24, 1989 (1983). 10.1063/1.525957
58. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
59. 6.
60. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997). 10.1063/1.473182
61. R. S. Mulliken, J. Chem. Phys. 2, 782 (1934). 10.1063/1.1749394
62. R. G. Parr and R. G. Pearson, J. Am. Chem. Soc. 105, 7512 (1983). 10.1021/ja00364a005
63. Y. Tu, S. P. Jacobsson, and A. Laaksonen, Phys. Rev. B 74, 205104 (2006). 10.1103/PhysRevB.74.205104 (Pubitemid 44707997)