Elongation cutoff technique armed with quantum fast multipole method for linear scaling

Journal of Computational Chemistry

Volumn 30, Issue 15, 2009, Pages 2515-2525

  Korchowiec, Jacek ^a   Lewandowski, Jakub ^a   Makowski, Marcin ^a   Gu, Feng Long ^b   Aoki, Yuriko ^b,c  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b KYUSHU UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Continuous multiple moments; Cutoff technique; Elongation method; Linear scaling methods

Indexed keywords

ATOMIC ORBITAL; CONTINUOUS MULTIPLE MOMENTS; CUT-OFF METHODS; CUTOFF TECHNIQUE; DIAGONALIZATIONS; ELONGATION METHOD; FAST MULTIPOLE METHOD; HARTREE-FOCK; LINEAR SCALING; LINEAR SCALING METHODS; SELF-CONSISTENT FIELD CALCULATIONS; SPARSE MATRICES; TWO MODEL SYSTEMS;

ELONGATION; MATRIX ALGEBRA;

METHOD OF MOMENTS;

EID: 70349907743     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21252     Document Type: Article

References (59)

1. Dewar, M. J. S.; Thiel, W. J Am Chem Soc 1977, 99, 4899.
2. Rudberg, E.; Rubensson, E. H.; Salek, P. J Chem Phys 2008, 128, 184106.
3. Ijegami, T.; Ishida, T.; Fedorov, D. G.; Kitaura, K.; Inadomi, Y.; Umeda, H.; Yokokawa, M.; Sekiguchi, S. Proceedings of Supercomputing, 2005, IEEE Computer Society, Seatle, WA, 2005, p. 10.
4. Strout, D. L.; Scuseria, G. E. J Chem Phys 1995, 102, 8448.
5. Helgaker, T.; Jorgensen, P.; Olsen, J. Molecular Electronic-Structure Theory; Wiley: Chichester, 2000.
6. Scuseria, G. E.; Lee, T. J. J Chem Phys 1990, 93, 5851.
7. White, C. A.; Head-Gordon, M. J Chem Phys 1994 101, 6593.
8. White, C. A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Chem Phys Lett 1996, 253, 268.
9. Burant, J. C.; Scuseria, G. E.; Frisch, M. J. J Chem Phys 1996, 105, 8969.
10. Schwegler, E.; Challacombe, M. J Chem Phys 1996, 105, 2726.
11. Salek, P.; H0st, S.; Th0gersen, L.; J0rgensen, P.; Manninen, P.; Olsen, J.; Jansik, B.; Reine, S.; Pawlowski, F.; Tellgren, E.; Hel-gaker, T.; Coriani, S. J Chem Phys 2007, 126, 114110.
12. Goedecker, S. Rev Mod Phys 1999, 71, 1085.
13. Millam, J. M.; Scuseria, G. E. J Chem Phys 1997, 106, 5569.
14. Challacombe, M. J Chem Phys 1999, 110, 2332.
15. Li, W.; Li, S.; Jiang, Y. J Phys Chem A 2007, 111, 2193.
16. Yang, W. Phys Rev Lett 1991, 66, 1438.
17. Yang, W.; Lee, T.-S. J Chem Phys 1995, 103, 5674.
18. Imamura, A.; Aoki, Y.; Maekawa, K. J Chem Phys 1991, 95, 5419.
19. Aoki, Y.; Imamura, A. J Chem Phys 1992, 97, 8432.
20. Imamura, A.; Aoki, Y.; Nishimoto, K.; Yurihara, Y.; Nagao, A. Int J Quantum Chem 1994, 52, 309.
21. Mitani, M.; Aoki, Y.; Imamura, A. J Chem Phys 1994, 100, 2346.
22. Aoki, Y.; Suhai, S.; Imamura, A. Int J Quantum Chem 1994, 52, 267.
23. Aoki, Y.; Suhai, S.; Imamura, A. J Chem Phys 1994, 101, 10808.
24. Dixon, S. L.; Merz, K. M., Jr. J Chem Phys 1996, 104, 6643.
25. Dixon, S. L.; Merz, K. M., Jr. J Chem Phys 1997, 107, 879.
26. Exner, T. E.; Mezey, P. G. J Comput Chem 2003, 24, 1980.
27. Exner, T. E.; Mezey, P. G. J Phys Chem A 2004, 108, 4301.
28. Li, W.; Li, S. J Chem Phys 2005, 122, 194109.
29. Gu, F. L.; Aoki, Y.; Korchowiec, J.; Imamura, A.; Kirtman, B. J hem Phys 2004, 121, 10385.
30. Korchowiec, J.; Gu, F. L.; Aoki, Y. Int J Quantum Chem 2005, 105,875.
31. Korchowiec, J.; Gu, F. L.; Imamura, A.; Kirtman, B.; Aoki, Y. Int J uantum Chem 2005, 102, 785.
32. Makowski, M.; Korchowiec, J.; Gu, F. L.; Aoki, Y. J Comput Chem 2006, 27, 1603.
33. Korchowiec, J.; Lewandowski, J. J Mol Model 2008, 14, 651.
34. He, X.; Zhang, J. Z. H. J Chem Phys 2005, 122, 031103.
35. Chen, X.; Zhang, Y.; Zhang, J. Z. H. J Chem Phys 2005, 122,184105.
36. Fedorov, D. G.; Kitaura, K. J Chem Phys 2004, 120, 6832.
37. Fedorov, D. G.; Kitaura, K. Chem Phys Lett 2004, 389, 129.
38. Fedorov, D. G.; Kitaura, K. J Phys Chem A 2007, 111, 6904.
39. Deev, V.; Collins, M. A. J Chem Phys 2005, 122, 154102.
40. Collins, M. A.; Deev, V. J Chem Phys 2006, 125, 104104.
41. Li, S.; Li, W.; Fang, T. J Am Chem Soc 2005, 127, 7215.
42. Jiang, N.; Ma, J.; Jiang, Y. J Chem Phys 2006, 124, 114112.
43. Ganesh, V.; Dongare, R. K.; Balanarayan, P. Gadre, R. J Chem Phys 2006, 125, 104109.
44. Kohn, W. Phys Rev Lett 1996, 76, 3168.
45. Häser, M.; Ahlrichs, R. J Comput Chem 1989, 10, 104.
46. GAMESS, version 14, January 2003 (R2), Iowa State University: Iowa.
47. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K.A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J Comput Chem 1993, 14, 1347.
48. Choi, C. H.; Ivanic, J.; Gordon, M. S.; Ruedenberg, K. J Chem Phys 1999, 111, 8825.
49. Choi,C.H.;Ruedenberg,K.;Gordon,M.S.JComputChem2001,22,1484.
50. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J Chem Phys 1971, 54, 724.
51. Hariharan, P. C.; Pople, J. A. Theoret Chim Acta 1973, 28, 213.
52. Clark, T; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. R. J Comput Chem 1983, 4, 294.
53. Chaban, G.; Schmidt, M. W.; Gordon, M. S. Theoret Chem Acc 1997, 97, 88.
54. Stone, A. J. Chem Phys Lett 1981, 83, 233.
55. Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garmer, D.; Basch, H.; Cohen, D. J Chem Phys 1996, 105, 1968.
56. Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. J Phys Chem A 2001, 105, 293.
57. Li, H.; Hains, A. W.; Everts, J. E.; Robertson, A. D.; Jensen, J. H. J Phys Chem B 2002, 106, 3486.
58. Caskey, D. C.; Damrauer, R.; McGoff, D. J Org Chem 2002, 67, 5098.
59. Kemp, D. D.; Gordon, M. S. J Phys Chem A 2005, 109, 7688.