SCOPUS 정보 검색 플랫폼

Volumn 115, Issue 22, 2001, Pages 10291-10302

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

(6) Iyengar, Srinivasan S a Schlegel, H Bernhard b Millam, John M b Voth, Gregory A a Scuseria, Gustavo E c Frisch, Michael J d

a UNIVERSITY OF UTAH (United States)

b WAYNE STATE UNIVERSITY (United States)

c RICE UNIVERSITY (United States)

d GAUSSIAN INC (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; DEGREES OF FREEDOM (MECHANICS); EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; INTEGRATION; ITERATIVE METHODS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; STATISTICAL MECHANICS;

AB INITIO MOLECULAR DYNAMICS; BORN-OPPENHEIMER DYNAMICS TRAJECTORY; GAUSSIAN BASIS FUNCTIONS; GAUSSIAN ORBITALS; GENERALIZED VALENCE BOND; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; LEGENDRE TRANSFORM;

MOLECULAR DYNAMICS;

EID: 0035830223 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1416876 Document Type: Article

Times cited : (394)

References (66)

1
- 0003854826
- edited by D. L. Thompson (World Scientific, Singapore)
- (1998) Modern Methods for Multidimensional Dynamics Computation in Chemistry
- Bolton, K.¹ Hase, W.L.² Peslherbe, G.H.³

2
- 0000884580
- (1999) J. Chem. Phys. , vol.111 , pp. 3800
- Millam, J.M.¹ Bakken, V.² Chen, W.³ Hase, W.L.⁴ Schlegel, H.B.⁵

3
- 0034516024
- (2000) J. Chem. Phys. , vol.113 , pp. 10062
- Li, X.¹ Millam, J.M.² Schlegel, H.B.³

4
- 4243606192
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

5
- 84947362301
- (1990) Mol. Phys. , vol.70 , pp. 921
- Remler, D.K.¹ Madden, P.A.²

6
- 11944256577
- (1992) Rev. Mod. Phys. , vol.64 , pp. 1045
- Payne, M.C.¹ Teter, M.P.² Allan, D.C.³ Arias, T.A.⁴ Joannopoulos, J.D.⁵

7
- 0030218763
- (1996) J. Phys. Chem. , vol.100 , pp. 12878
- Tuckerman, M.E.¹ Ungar, P.J.² Von Rosenvinge, T.³ Klein, M.L.⁴

8
- 12044255167
- (1994) Rev. Mod. Phys. , vol.66 , pp. 917
- Deumens, E.¹ Diz, A.² Longo, R.³ Öhrn, Y.⁴

9
- 36049053583
- (1969) Phys. Rev. , vol.177 , pp. 240
- Cukier, R.I.¹ Deutch, J.M.²

10
- 0003571503
- (Gordon and Breach Science, New York)
- (1961) Asymptotic Theory of Nonlinear Oscillations
- Bogoliubov, N.N.¹ Mitropolsky, Y.A.²

11
- 0003929894
- (Princeton University Press, Princeton, NJ)
- (1947) Introduction to Nonlinear Mechanics
- Krylov, N.¹ Bogoliubov, N.N.²

12
- 0003491619
- (McGraw-Hill, New York)
- (1978) Advanced Mathematical Methods for Scientists and Engineers
- Bender, C.M.¹ Orzag, S.A.²

13
- 36449009053
- (1991) J. Chem. Phys. , vol.94 , pp. 1465
- Tuckerman, M.E.¹ Berne, B.J.² Rossi, A.³

14
- 0035827207
- (2001) J. Chem. Phys. , vol.114 , pp. 9758
- Schlegel, H.B.¹ Millam, J.M.² Iyengar, S.S.³ Voth, G.A.⁴ Daniels, A.D.⁵ Scuseria G.E.Frisch, M.J.⁶

15
- 0033246389
- (1999) Rev. Mod. Phys. , vol.71 , pp. 1085
- Goedecker, S.¹

16
- 0000089238
- (1999) J. Phys. Chem. A , vol.103 , pp. 4782
- Scuseria, G.E.¹

17
- 35949007371
- (1993) Phys. Rev. B , vol.47 , pp. 10891
- Li, X.-P.¹ Nunes, W.² Vanderbilt, D.³

18
- 36449006535
- (1994) J. Chem. Phys. , vol.101 , pp. 6593
- White, C.A.¹ Head-Gordon, M.²

19
- 0002934876
- (1996) Science , vol.271 , pp. 51
- Strain, M.C.¹ Scuseria, G.E.² Frisch, M.J.³

20
- 5244240756
- (1997) J. Chem. Phys. , vol.106 , pp. 5569
- Millam, J.M.¹ Scuseria, G.E.²

21
- 0000876466
- (1997) J. Chem. Phys. , vol.107 , pp. 425
- Daniels, A.D.¹ Millam, J.M.² Scuseria, G.E.³

22
- 0001682076
- (1995) Chem. Phys. Lett. , vol.240 , pp. 261
- Gibson, D.A.¹ Ionova, I.V.² Carter, E.A.³

23
- 33947720487
- (1992) J. Chem. Phys. , vol.97 , pp. 6569
- Hartke, B.¹ Carter, E.A.²

24
- 0001372051
- (1992) Chem. Phys. Lett. , vol.189 , pp. 358
- Hartke, B.¹ Carter, E.A.²

25
- 0000223146
- (1991) J. Chem. Phys. , vol.95 , pp. 1318
- Martyna, G.¹ Cheng, C.² Klein, M.L.³

26
- 0003437218
- (Addison-Wesley, Cambridge, Mass.)
- (1980) Classical Mechanics
- Goldstein, H.¹

27
- 36749110571
- (1982) J. Chem. Phys. , vol.76 , pp. 637
- Swope, W.C.¹ Andersen, H.C.² Berens, P.H.³ Wilson, K.R.⁴

28
- 0000251219
- (1994) J. Chem. Phys. , vol.101 , pp. 1302
- Tuckerman, M.E.¹ Parrinello, M.²

29
- 0011407476
- (1960) Rev. Mod. Phys. , vol.32 , pp. 335
- McWeeny, R.¹

30
- 0004236492
- (The Johns Hopkins University Press, Baltimore)
- (1996) Matrix Computations
- Golub, G.H.¹ Van Loan, C.F.²

31
- 0039835159
- note
- (1998) Numer. Math. , vol.78 , pp. 359
- Bornemann, F.A.¹ Schütte, C.²

32
- 0040117162
- (1999) Numer. Math. , vol.83 , pp. 179
- Bornemann, F.A.¹ Schütte, C.²

33
- 0002207807
- (1984) Proc. R. Soc. London, Ser. A , vol.392 , pp. 45
- Berry, M.V.¹

34
- 4244167954
- (1979) J. Chem. Phys. , vol.70-78
- Mead, C.A.¹ Truhlar, D.G.²

35
- 0003770193
- edited by R. E. Wyatt and J. Z. H. Zhang (Dekker, New York)
- (1996) Dynamics of Molecules and Chemical Reactions
- Kuppermann, A.¹

36
- 0007722934
- note

37
- 0004021338
- (Dover, New York)
- (1990) Functional Analysis
- Riesz, F.¹ Sz-Nagy, B.²

38
- 0034398883
- (2000) Theor. Chem. Acc. , vol.103 , pp. 507
- Iyengar, S.S.¹ Kouri, D.J.² Parker, G.A.³ Hoffman, D.K.⁴

39
- 0007771970
- note

40
- 0004161838
- (Cambridge University Press, New York)
- (1992) Numerical Recipes in C
- Press, W.H.¹ Teukolsky, S.A.² Vetterling, W.T.³ Flannery, B.P.⁴

41
- 0034679008
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 4837
- Mundy, C.J.¹ Hutter, J.² Parrinello, M.³

42
- 0033485775
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 10883
- Bruge, F.¹ Bernasconi, M.² Parrinello, M.³

43
- 0000381544
- (1999) J. Chem. Phys. , vol.3 , pp. 1587
- Ramaniah, L.M.¹ Bernasconi, M.² Parrinello, M.³

44
- 0001497164
- (1998) J. Phys. Chem. A , vol.102 , pp. 2893
- Meijer, E.J.¹ Sprik, M.²

45
- 0031586190
- (1997) Chem. Phys. Lett. , vol.373 , pp. 360
- Marx, D.¹ Sprik, M.² Parrinello, M.³

46
- 0542436236
- (1995) J. Phys. Chem. , vol.99 , pp. 5749
- Tuckerman, M.¹ Laasonen, K.² Sprik, M.³ Parrinello, M.⁴

47
- 0034301292
- (2000) J. Chem. Phys. , vol.113 , pp. 5171
- Schenter, G.K.¹ Garrett, B.C.² Voth, G.A.³

48
- 0031696437
- (1998) J. Phys. Chem. A , vol.102 , pp. 503
- Choi, J.-H.¹ Kuwata, K.T.² Cao, Y.-B.³ Okumura, M.⁴

49
- 0032477343
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 12361
- Ayyotte, P.¹ Weddle, G.H.² Kim, J.³ Johnson, M.A.⁴

50
- 33645924999
- (1999) J. Phys. Chem. A , vol.103 , pp. 10665
- Ayyotte, P.¹ Nielsen, S.B.² Weddle, G.H.³ Johnson, M.A.⁴ Xantheas, S.S.⁵

51
- 0005744966
- (1984) J. Chem. Phys. , vol.81 , pp. 6026
- Stevens, W.¹ Basch, H.² Krauss, J.³

52
- 0001510524
- (1992) Can. J. Chem. , vol.70 , pp. 612
- Stevens, W.J.¹ Krauss, M.² Basch, H.³ Jasien, P.G.⁴

53
- 34548254354
- (1993) J. Chem. Phys. , vol.98 , pp. 5555
- Cundari, T.R.¹ Stevens, W.J.²

54
- 0007722254
- note

55
- 0003912310
- Gaussian, Inc., Pittsburgh, PA
- (1998) GAUSSIAN 99, Development Version Revision C.01
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

56
- 4243645220
- (1996) Phys. Rev. Lett. , vol.77-78
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

57
- 0007823671
- note

58
- 0007822933
- (personal communication)
- Petersson, G.A.¹

59
- 0007772357
- note

60
- 0007778379
- note

61
- 34547809547
- (1984) J. Chem. Phys. , vol.81 , pp. 511
- Nosé, S.¹

62
- 0001538909
- (1985) Phys. Rev. A , vol.31 , pp. 1695
- Hoover, W.G.¹

63
- 36449000062
- (1992) J. Chem. Phys. , vol.97 , pp. 2635
- Martyna, G.J.¹ Klein, M.L.² Tuckerman, M.³

64
- 0000251219
- (1994) J. Chem. Phys. , vol.101 , pp. 1302
- Tuckerman, M.E.¹ Parrinello, M.²

65
- 0000323669
- edited by J. Grotendorst (John von Neumann Institute for Computing, Jülich, NIC Series)
- (2000) Modern Methods and Algorithms of Quantum Chemistry , vol.1 , pp. 301
- Marx, D.¹ Hutter, J.²

66
- 0001496730
- (1993) Phys. Rev. B , vol.48 , pp. 2081
- Barnett, R.N.¹ Laudman, U.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.