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Journal of Chemical Theory and Computation

Volumn 9, Issue 12, 2013, Pages 5373-5380

MPI/OpenMP hybrid parallel algorithm of resolution of identity second-order Møller-plesset perturbation calculation for massively parallel multicore supercomputers

(2) Katouda, Michio a Nakajima, Takahito a

a RIKEN (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84890455996 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct400795v Document Type: Article

Times cited : (36)

References (48)

1
- 0003926839
- 2 nd ed. Wiley: New York.
- Jensen, F. Introduction to Computational Chemistry, 2 nd ed.; Wiley: New York, 2006.
- (2006) Introduction to Computational Chemistry
- Jensen, F.¹

2
- 6944251055
- Møller, C.; Plesset, M. Phys. Rev. 1934, 46, 618-622
- (1934) Phys. Rev. , vol.46 , pp. 618-622
- Møller, C.¹ Plesset, M.²

3
- 84865307962
- Cremer, D. WIREs Comput. Mol. Sci. 2011, 1, 509-530
- (2011) WIREs Comput. Mol. Sci. , vol.1 , pp. 509-530
- Cremer, D.¹

4
- 20344381993
- Feyereisen, M.; Fitzgerald, G.; Komornicki, A. Chem. Phys. Lett. 1993, 208, 359-363
- (1993) Chem. Phys. Lett. , vol.208 , pp. 359-363
- Feyereisen, M.¹ Fitzgerald, G.² Komornicki, A.³

5
- 0030574795
- Bernholdt, D. E.; Harrison, R. J. Chem. Phys. Lett. 1996, 250, 477-484
- (1996) Chem. Phys. Lett. , vol.250 , pp. 477-484
- Bernholdt, D.E.¹ Harrison, R.J.²

6
- 20344365516
- Vahtras, O.; Almlöf, J.; Feyereisen, M. W. Chem. Phys. Lett. 1993, 213, 514-518
- (1993) Chem. Phys. Lett. , vol.213 , pp. 514-518
- Vahtras, O.¹ Almlöf, J.² Feyereisen, M.W.³

7
- 36749106524
- Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396-3402
- (1979) J. Chem. Phys. , vol.71 , pp. 3396-3402
- Dunlap, B.I.¹ Connolly, J.W.D.² Sabin, J.R.³

8
- 80052743082
- Yokokawa, M.; Shoji, F.; Uno, A.; Kurokawa, M.; Watanabe, T. ISLPED 2011 2011, 371-372
- (2011) ISLPED 2011 , pp. 371-372
- Yokokawa, M.¹ Shoji, F.² Uno, A.³ Kurokawa, M.⁴ Watanabe, T.⁵

9
- 84890523338
- TOP500. (accessed September 8, 2013).
- TOP500. http://www.top500.org/ (accessed September 8, 2013).

10
- 77953931510
- de Jong, W. A.; Bylaska, E.; Govind, N.; Janssen, C. L.; Kowalski, K.; Müller, T.; Nielsen, I. M. B.; van Dam, H. J. J.; Veryazov, V.; Lindh, R. Phys. Chem. Chem. Phys. 2010, 12, 6896-6920
- (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 6896-6920
- De Jong, W.A.¹ Bylaska, E.² Govind, N.³ Janssen, C.L.⁴ Kowalski, K.⁵ Müller, T.⁶ Nielsen, I.M.B.⁷ Van Dam, H.J.J.⁸ Veryazov, V.⁹ Lindh, R.¹⁰

11
- 12044258922
- Harrison, R. J.; R. Shepard, R. Annu. Rev. Phys. Chem. 1994, 45, 623-658
- (1994) Annu. Rev. Phys. Chem. , vol.45 , pp. 623-658
- Harrison, R.J.¹ Shepard R, R.²

12
- 84988074859
- Watts, J. D.; Dupuis, M. J. Comput. Chem. 1988, 9, 158-170
- (1988) J. Comput. Chem. , vol.9 , pp. 158-170
- Watts, J.D.¹ Dupuis, M.²

13
- 0000747328
- Limaye, A. C.; Gadre, S. R. J. Chem. Phys. 1994, 100, 1303-1307
- (1994) J. Chem. Phys. , vol.100 , pp. 1303-1307
- Limaye, A.C.¹ Gadre, S.R.²

14
- 84986514810
- Nielsen, I. M. B.; Seidl, E. T. J. Comput. Chem. 1995, 16, 1301-1313
- (1995) J. Comput. Chem. , vol.16 , pp. 1301-1313
- Nielsen, I.M.B.¹ Seidl, E.T.²

15
- 11744267002
- Bernholdt, D. E.; Harrison, R. J. J. Chem. Phys. 1995, 102, 9582-9589
- (1995) J. Chem. Phys. , vol.102 , pp. 9582-9589
- Bernholdt, D.E.¹ Harrison, R.J.²

16
- 84986525880
- Márquez, A. M.; Dupuis, M. J. Comput. Chem. 1995, 16, 395-404
- (1995) J. Comput. Chem. , vol.16 , pp. 395-404
- Márquez, A.M.¹ Dupuis, M.²

17
- 0030573439
- Nielsen, I. M. B. Chem. Phys. Lett. 1996, 255, 210-216
- (1996) Chem. Phys. Lett. , vol.255 , pp. 210-216
- Nielsen, I.M.B.¹

18
- 0000315684
- Wong, A. T.; Harrison, R. J.; Rendell, A. P. Theor. Chim. Acta 1996, 93, 317-331
- (1996) Theor. Chim. Acta , vol.93 , pp. 317-331
- Wong, A.T.¹ Harrison, R.J.² Rendell, A.P.³

19
- 0000091581
- Fletcher, G. D.; Rendell, A. P.; Sherwood, P. Mol. Phys. 1997, 91, 431-438
- (1997) Mol. Phys. , vol.91 , pp. 431-438
- Fletcher, G.D.¹ Rendell, A.P.² Sherwood, P.³

20
- 0009885758
- Limaye, A. C. J. Comput. Chem. 1997, 18, 552-561
- (1997) J. Comput. Chem. , vol.18 , pp. 552-561
- Limaye, A.C.¹

21
- 0003173980
- Schütz, M.; Lindh, R. Theor. Chim. Acta 1997, 95, 13-34
- (1997) Theor. Chim. Acta , vol.95 , pp. 13-34
- Schütz, M.¹ Lindh, R.²

22
- 0001103982
- Sosa, C. P.; Ochterski, J.; Carpenter, J.; Frisch, M. J. J. Comput. Chem. 1998, 19, 1053-1063
- (1998) J. Comput. Chem. , vol.19 , pp. 1053-1063
- Sosa, C.P.¹ Ochterski, J.² Carpenter, J.³ Frisch, M.J.⁴

23
- 53149138213
- Prigogine, I. Rice, S. A. Wiley: New York
- Fletcher, G. D.; Schmidt, M. W.; Gordon, M. S. In Advances in Chemical Physics; Prigogine, I.; Rice, S. A., Eds.; Wiley: New York, 1999; Vol. 110, pp 267-294.
- (1999) Advances in Chemical Physics , vol.110 , pp. 267-294
- Fletcher, G.D.¹ Schmidt, M.W.² Gordon, M.S.³

24
- 0036722923
- Baker, J.; Pulay, P. J. Comput. Chem. 2002, 23, 1150-1156
- (2002) J. Comput. Chem. , vol.23 , pp. 1150-1156
- Baker, J.¹ Pulay, P.²

25
- 2342637181
- Nakao, Y.; Hirao, K. J. Chem. Phys. 2004, 120, 6375-6380
- (2004) J. Chem. Phys. , vol.120 , pp. 6375-6380
- Nakao, Y.¹ Hirao, K.²

26
- 2342638417
- Aikens, C. M.; Gordon, M. S. J. Phys. Chem. A 2004, 108, 3103-3110
- (2004) J. Phys. Chem. A , vol.108 , pp. 3103-3110
- Aikens, C.M.¹ Gordon, M.S.²

27
- 33644902900
- Ishimura, K.; Pulay, P.; Nagase, S. J. Comput. Chem. 2006, 27, 407-413
- (2006) J. Comput. Chem. , vol.27 , pp. 407-413
- Ishimura, K.¹ Pulay, P.² Nagase, S.³

28
- 34547370522
- Ishimura, K.; Pulay, P.; Nagase, S. J. Comput. Chem. 2007, 28, 2034-42
- (2007) J. Comput. Chem. , vol.28 , pp. 2034-2042
- Ishimura, K.¹ Pulay, P.² Nagase, S.³

29
- 35048829754
- Nielsen, I. M. B.; Janssen, C. L. J. Chem. Theory Comput. 2007, 3, 71-79
- (2007) J. Chem. Theory Comput. , vol.3 , pp. 71-79
- Nielsen, I.M.B.¹ Janssen, C.L.²

30
- 34247487908
- Ford, A. R.; Janowski, T.; Pulay, P. J. Comput. Chem. 2007, 28, 1215-20
- (2007) J. Comput. Chem. , vol.28 , pp. 1215-1220
- Ford, A.R.¹ Janowski, T.² Pulay, P.³

31
- 44349193941
- Lotrich, V.; Flocke, N.; Ponton, M.; Yau, A. D.; Perera, A.; Deumens, E.; Bartlett, R. J. J. Chem. Phys. 2008, 128, 194104
- (2008) J. Chem. Phys. , vol.128 , pp. 194104
- Lotrich, V.¹ Flocke, N.² Ponton, M.³ Yau, A.D.⁴ Perera, A.⁵ Deumens, E.⁶ Bartlett, R.J.⁷

32
- 44949167562
- Doser, B.; Lambrecht, D. S.; Ochsenfeld, C. Phys. Chem. Chem. Phys. 2008, 10, 3335-44
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 3335-3344
- Doser, B.¹ Lambrecht, D.S.² Ochsenfeld, C.³

33
- 80053181700
- Baker, J.; Wolinski, K. J. Comput. Chem. 2011, 32, 3304-3312
- (2011) J. Comput. Chem. , vol.32 , pp. 3304-3312
- Baker, J.¹ Wolinski, K.²

34
- 81555203470
- Ishimura, K.; Ten-no, S. Theor. Chem. Acc. 2011, 130, 317-321
- (2011) Theor. Chem. Acc. , vol.130 , pp. 317-321
- Ishimura, K.¹ Ten-No, S.²

35
- 47049115273
- Vogt, L.; Olivares-Amaya, R.; Kermes, S.; Shao, Y.; Amador-Bedolla, C.; Aspuru-Guzik, A. J. Phys. Chem. A 2008, 112, 2049-2057
- (2008) J. Phys. Chem. A , vol.112 , pp. 2049-2057
- Vogt, L.¹ Olivares-Amaya, R.² Kermes, S.³ Shao, Y.⁴ Amador-Bedolla, C.⁵ Aspuru-Guzik, A.⁶

36
- 77950109615
- Olivares-Amaya, R.; Watson, M. A.; Edgar, R. G.; Vogt, L.; Shao, Y.; Aspuru-Guzik, A. J. Chem. Theory Comput. 2010, 6, 135-144
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 135-144
- Olivares-Amaya, R.¹ Watson, M.A.² Edgar, R.G.³ Vogt, L.⁴ Shao, Y.⁵ Aspuru-Guzik, A.⁶

37
- 85008053893
- Watson, M. A.; Olivares-Amaya, R.; Edgar, R. G.; Aspuru-Guzik, A. Comput. Sci. Eng. 2010, 12, 40-51
- (2010) Comput. Sci. Eng. , vol.12 , pp. 40-51
- Watson, M.A.¹ Olivares-Amaya, R.² Edgar, R.G.³ Aspuru-Guzik, A.⁴

38
- 0030574795
- Bernholdt, D. E.; Harrison, R. J. Chem. Phys. Lett. 1996, 250, 477-484
- (1996) Chem. Phys. Lett. , vol.250 , pp. 477-484
- Bernholdt, D.E.¹ Harrison, R.J.²

39
- 0033688898
- Bernholdt, D. E. Parallel Comput. 2000, 26, 945-963
- (2000) Parallel Comput. , vol.26 , pp. 945-963
- Bernholdt, D.E.¹

40
- 33644810669
- Hättig, C.; Hellweg, A.; Köhn, A. Phys. Chem. Chem. Phys. 2006, 8, 1159-1169
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 1159-1169
- Hättig, C.¹ Hellweg, A.² Köhn, A.³

41
- 67649804868
- Katouda, M.; Nagase, S. Int. J. Quantum Chem. 2009, 109, 2121-2130
- (2009) Int. J. Quantum Chem. , vol.109 , pp. 2121-2130
- Katouda, M.¹ Nagase, S.²

42
- 84890463400
- Basic Linear Algebra Subprograms. (accessed September 8, 2013).
- Basic Linear Algebra Subprograms. http://www.netlib.org/blas/ (accessed September 8, 2013).

43
- 84890508900
- Linear Algebra PACKage. (accessed September 8, 2013).
- Linear Algebra PACKage. http://www.netlib.org/lapack/ (accessed September 8, 2013).

44
- 84890454525
- NTChem 2013. (accessed October 7, 2013).
- NTChem 2013. http://labs.aics.riken.jp/nakajimat-top/ntchem-e.html (accessed October 7, 2013).

45
- 0000732350
- McMurchie, L. E.; Davidson, E. R. J. Comput. Phys. 1978, 26, 218-231
- (1978) J. Comput. Phys. , vol.26 , pp. 218-231
- McMurchie, L.E.¹ Davidson, E.R.²

46
- 33746614482
- Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1022
- (1989) J. Chem. Phys. , vol.90 , pp. 1007-1022
- Dunning, Jr.T.H.¹

47
- 0037154597
- Weigend, F.; Köhn, A.; Hättig, C. J. Chem. Phys. 2002, 116, 3175-3183
- (2002) J. Chem. Phys. , vol.116 , pp. 3175-3183
- Weigend, F.¹ Köhn, A.² Hättig, C.³

48
- 84890469434
- Scalable Linear Algebra PACKage. (accessed October 7, 2013).
- Scalable Linear Algebra PACKage. http://www.netlib.org/scalapack/ (accessed October 7, 2013).

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