SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 116, Issue 14, 2002, Pages 5933-5940

Physically motivated density functionals with improved performances: The modified Perdew-Burke-Ernzerhof model

(2) Adamo, Carlo a Barone, Vincenzo b

a PSL RESEARCH UNIVERSITY (France)

b UNIVERSITY OF NAPLES FEDERICO II (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; COMPUTER SIMULATION; CORRELATION METHODS; ELECTRON ENERGY LEVELS; ELECTRON GAS; MOLECULAR DYNAMICS; MOLECULES; SET THEORY;

BASIS SET; GENERALIZED GRADIENT APPROXIMATION; KOHN SHAM FORMALISM; PERDEW BURKE ERNZERHOF MODEL; PHYSICALLY MODIFIED DENSITY FUNCTIONALS; SOFTWARE PACKAGE GAUSSIAN;

PROBABILITY DENSITY FUNCTION;

EID: 0037041776 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1458927 Document Type: Article

Times cited : (145)

References (95)

1
- 0003569570
- (Oxford University Press, New York)
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

2
- 0009077358
- edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin)
- (1991) Proceedings of the 21st Annual International Symposium on the Electronic Structure of Solids
- Perdew, J.P.¹

3
- 0001872011
- (1999) Adv. Quantum Chem. , vol.36 , pp. 4
- Adamo, C.¹ Di Matteo, A.² Barone, V.³

4
- 0003838469
- (Wiley-VCH, Weinheim)
- (2000) A Chemist's Guide to Density Functional Theory
- Kock, W.¹ Holthausen, M.C.²

5
- 0003663072
- edited by D. P. Joubert (Springer Verlag, Berlin)
- (1998) Density Functionals: Theory and Applications , vol.500
- Ernzerhof, M.¹

6
- 0003454331
- edited by J. F. Dobson, G. Vignale, and M. P. Das (Plenum, New York)
- (1997) Electronic Density Functional Theory: Recent Progress and New Derivations
- Burke, K.¹ Perdew, J.P.² Wang, Y.³

7
- 0000189651
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

8
- 0031206621
- (1997) Chem. Phys. Lett. , vol.272 , pp. 242
- Adamo, C.¹ Barone, V.²

9
- 0034299467
- (2000) J. Chem. Phys. , vol.113 , pp. 5185
- Allen, M.J.¹ Tozer, D.J.²

10
- 0041920499
- (1998) J. Chem. Phys. , vol.109 , pp. 400
- Van Voorhis, T.¹ Scuseria, G.E.²

11
- 3343014210
- (1999) Phys. Rev. Lett. , vol.82 , pp. 2544
- Perdew, J.P.¹ Kurth, S.² Zupan, A.³ Blaha, P.⁴

12
- 0001365440
- (2000) J. Chem. Phys. , vol.112 , pp. 5270
- Ernzerhof, M.¹ Scuseria, G.E.²

13
- 4243301916
- (1996) Phys. Rev. Lett. , vol.77-78
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

14
- 85029400214
- (1998) Phys. Rev. Lett. , vol.80 , pp. 890
- Zhang, Y.¹ Yang, W.²

15
- 4644265529
- (1999) Phys. Rev. B , vol.59 , pp. 7413
- Hammer, B.¹ Hansen, L.B.² Nørskov, J.K.³

16
- 0034670799
- (2000) Phys. Rev. B , vol.62 , pp. 15527
- Tsuneda, T.¹ Hirao, K.²

17
- 0035870613
- (2001) J. Chem. Phys. , vol.114 , pp. 6505
- Tsuneda, T.¹ Kamiya, M.² Morinaga, N.³ Hirao, K.⁴

18
- 18144378706
- (1986) Phys. Rev. B , vol.33 , pp. 8800
- Perdew, J.P.¹ Wang, Y.²

19
- 0001390033
- (1986) J. Chem. Phys. , vol.85 , pp. 7184
- Becke, A.D.¹

20
- 0001684777
- (1997) J. Chem. Phys. , vol.107 , pp. 7921
- Zhang, Y.¹ Pan, W.² Yang, W.³

21
- 0000258831
- (1997) Phys. Rev. B , vol.55 , pp. 7454
- Patton, D.C.¹ Porezag, D.V.² Pederson, M.R.³

22
- 0000092150
- (1998) J. Chem. Phys. , vol.108 , pp. 6947
- Montanari, B.¹ Ballone, P.² Jones, R.O.³

23
- 0001162812
- (1998) Phys. Rev. B , vol.57 , pp. 11834
- Jaffe, J.E.¹ Lin, Z.² Hess, A.C.³

24
- 0000284436
- (1999) J. Chem. Phys. , vol.110 , pp. 5029
- Ernzerhof, M.¹ Scuseria, G.E.²

25
- 0001475454
- (1999) J. Chem. Phys. , vol.110 , pp. 6158
- Adamo, C.¹ Barone, V.²

26
- 4243606192
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

27
- 35949007146
- (1993) Phys. Rev. B , vol.48 , pp. 13115
- Kresse, G.¹ Hafner, J.²

28
- 0025446594
- (1990) Comput. Phys. Commun. , vol.59 , pp. 399
- Blaha, P.¹ Schwarz, K.² Sorantin, P.³ Trickey, S.B.⁴

29
- 0000377664
- (2000) Phys. Rev. B , vol.61 , pp. 1773
- Philipsen, P.H.T.¹ Baerends, E.J.²

30
- 84962467610
- (2000) Chem. Phys. Lett. , vol.328 , pp. 302
- De Angelis, F.¹ Sgamellotti, A.² Cossi, M.³ Rega, N.⁴ Barone, V.⁵

31
- 0035924852
- (2001) J. Phys. Chem. A , vol.105 , pp. 11304
- Griveau, S.¹ Bedioui, F.² Adamo, C.³

32
- 0000425140
- (1997) J. Chem. Phys. , vol.106 , pp. 10184
- Zupan, A.¹ Burke, K.² Ernzerhof, M.³ Perdew, J.P.⁴

33
- 84983920937
- (1981) Int. J. Quantum Chem. , vol.19 , pp. 427
- Lieb, E.H.¹ Oxford, S.²

34
- 85026334466
- (1998) Phys. Rev. Lett. , vol.80 , pp. 891
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

35
- 0344718335
- (1997) J. Chem. Phys. , vol.107 , pp. 8554
- Becke, A.D.¹

36
- 0000704744
- (1998) J. Chem. Phys. , vol.108 , pp. 9624
- Schmider, H.L.¹ Becke, A.D.²

37
- 0001652762
- (1998) J. Chem. Phys. , vol.109 , pp. 6264
- Hamprecht, F.A.¹ Cohen, A.J.² Trozer, D.J.³ Handy, N.C.⁴

38
- 0346189340
- (2000) J. Chem. Phys. , vol.112 , pp. 1670
- Boose, A.D.¹ Doltsins, N.L.² Handy, N.C.³ Sprik, M.⁴

39
- 0000176823
- (2000) J. Chem. Phys. , vol.112 , pp. 5639
- Chan, G.K.¹ Handy, N.C.²

40
- 0003912310
- Gaussian, Inc., Pittsburgh PA
- (1999) GAUSSIAN 99, Development Version, Revision B.05
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

41
- 0004133516
- Gaussian, Inc., Pittsburgh; and reference therein
- (1998) Gaussian 98 User's Reference
- Frisch, A.E.¹ Frisch, M.J.²

42
- 0000905542
- (1996) J. Chem. Phys. , vol.105 , pp. 11007
- Barone, V.¹ Adamo, C.²

43
- 0035807663
- (2001) J. Phys. Chem. A , vol.105 , pp. 9014
- Talarico, G.¹ Barone, V.² Budzelaar, P.H.M.³ Adamo, C.⁴

44
- 11244326290
- (1998) J. Chem. Phys. , vol.108 , pp. 664
- Adamo, C.¹ Barone, V.²

45
- 36549092018
- (1987) J. Chem. Phys. , vol.86 , pp. 866
- Dolg, M.¹ Wedig, U.² Stoll, H.³ Preuss, H.⁴

46
- 0000608441
- (1999) Chem. Phys. Lett. , vol.307 , pp. 265
- Adamo, C.¹ Cossi, M.² Scalmani, G.³ Barone, V.⁴

47
- 0002466981
- (2000) Chem. Phys. Lett. , vol.330 , pp. 152
- Adamo, C.¹ Barone, V.²

48
- 0000729138
- (2000) Chem. Phys. Lett. , vol.316 , pp. 160
- Cohen, A.J.¹ Handy, N.C.²

49
- 25344450852
- (1993) Phys. Rev. A , vol.47 , pp. 3649
- Chakravorty, S.J.¹ Gwaltney, S.R.² Davidson, E.R.³ Parpia, F.A.⁴ Froese Fischer, C.⁵

50
- 36549094943
- (1989) J. Chem. Phys. , vol.90 , pp. 5622
- Pople, J.A.¹ Head-Gordon, M.² Fox, D.J.³ Raghavachari, K.⁴ Curtiss, L.A.⁵

51
- 0000664876
- (1990) J. Chem. Phys. , vol.93 , pp. 2537
- Curtiss, L.A.¹ Jones, C.² Trucks, G.W.³ Raghavachari, K.⁴ Pople, J.A.⁵

52
- 0000109748
- (1997) J. Chem. Phys. , vol.106 , pp. 1063
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

53
- 0000204658
- (2000) J. Chem. Phys. , vol.112 , pp. 2643
- Adamo, C.¹ Ernzerhof, M.² Scuseria, G.E.³

54
- 16444375810
- (1993) J. Chem. Phys. , vol.98 , pp. 5612
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

55
- 0000793345
- (1998) J. Chem. Phys. , vol.108 , pp. 1522
- Perdew, J.P.¹ Ernzerhof, M.² Zupan, A.³ Burke, K.⁴

56
- 0031555994
- (1997) Chem. Phys. Lett. , vol.271 , pp. 133
- Castro, M.¹ Jamorski, C.² Salahub, D.R.³

57
- 0001533310
- (2000) J. Chem. Phys. , vol.112 , pp. 545
- Yanagisawa, S.¹ Tsuneda, T.² Hirao, K.³

58
- 0034228773
- (2000) J. Chem. Phys. , vol.113 , pp. 690
- Barden, C.J.¹ Rienstra-Kiracope, J.C.² Schaefer H.F. III³

59
- 0001075346
- (1982) Phys. Rev. B , vol.25 , pp. 4412
- Purdum, H.¹ Montana, P.A.² Shenoy, G.K.³ Morrison, T.⁴

60
- 36449002085
- (1995) J. Chem. Phys. , vol.102 , pp. 666
- Pinegar, J.C.¹ Langenberg, J.D.² Arrington, C.A.³ Spain, E.M.⁴ Morse, M.D.⁵

61
- 0001098664
- (1984) J. Chem. Phys. , vol.80 , pp. 626
- Moskovits, M.¹ DiLella, D.P.² Limm, W.³

62
- 0001009598
- (1984) J. Chem. Phys. , vol.80 , pp. 5400
- Morse, M.D.¹ Hansen, G.P.² Langride-Smith, P.R.R.³ Zheng, L.S.⁴ Geusic, M.E.⁵ Michalopoulos, D.L.⁶ Smalley, R.E.⁷

63
- 0001250724
- (1980) J. Chem. Phys. , vol.73 , pp. 4917
- Moskovits, M.¹ DiLella, D.P.²

64
- 36449006838
- (1994) J. Chem. Phys. , vol.101 , pp. 9280
- Dong, J.G.¹ Hu, Z.D.² Craig, R.³ Lombardi, J.R.⁴ Lindsay, D.M.⁵

65
- 0001222614
- (1996) J. Chem. Phys. , vol.104 , pp. 3420
- Wang, H.¹ Haouari, H.² Craig, R.³ Lombardi, J.R.⁴ Lindsay, D.M.⁵

66
- 4243476736
- (1995) Chem. Phys. Lett. , vol.233 , pp. 134
- Pérez-Jordà, J.M.¹ Becke, A.D.²

67
- 0031250361
- (1997) J. Phys. Chem. A , vol.101 , pp. 7818
- Wesolowski, T.A.¹ Parisel, O.² Ellinger, Y.³ Weber, J.⁴

68
- 0001684777
- (1997) J. Chem. Phys. , vol.107 , pp. 7921
- Zhang, Y.¹ Pan, W.² Yang, W.³

69
- 0009063535
- (1998) Int. J. Quantum Chem. , vol.69 , pp. 61
- Patton, D.C.¹ Pederson, M.R.²

70
- 0000228030
- (1999) J. Chem. Phys. , vol.111 , pp. 7727
- Milet, A.¹ Korona, T.² Moszynski, R.³ Kochanski, E.⁴

71
- 0000519614
- (1992) J. Mol. Struct. , vol.273 , pp. 277
- Ogilvie, J.F.¹ Wang, F.Y.H.²

72
- 0001758232
- and references therein
- (1994) Chem. Rev. , vol.94 , pp. 1723
- Chalashinski, G.¹ Szczesniak, M.M.²

73
- 0003759441
- edited by D. P. Chong (World Scientific Press, Singapore)
- (1998) Recent Advances in Density Functional Methods, Part II
- Adamo, C.¹ Barone, V.²

74
- 0033199846
- (1999) Phys. Chem. Chem. Phys. , vol.1 , pp. 3939
- Tuma, C.¹ Boese, A.D.² Handy, N.C.³

75
- 0034225404
- (2000) J. Phys. Chem. A , vol.104 , pp. 6117
- Rappé, A.K.¹ Bernstein, E.R.²

76
- 36749111449
- (1979) J. Chem. Phys. , vol.71 , pp. 2703
- Curtis, L.A.¹ Frurip, D.J.² Blander, M.³

77
- 0041419041
- (1980) J. Chem. Phys. , vol.72 , pp. 5062
- Odutola, J.A.¹ Dyke, T.R.²

78
- 36549097731
- (1986) J. Chem. Phys. , vol.84 , pp. 2279
- Frisch, M.J.¹ Del Bene, E.² Binkley, J.S.³ Schaefer H.F. III⁴

79
- 0001042824
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 4391
- Sim, F.¹ St-Amant, A.² Papai, I.³ Salahub, D.R.⁴

80
- 0000964582
- (1994) Chem. Phys. Lett. , vol.244 , pp. 432
- Mijoule, C.¹ Latajka, Z.² Borgis, D.³

81
- 0001451394
- (1994) Chem. Phys. Lett. , vol.231 , pp. 295
- Barone, V.¹ Orlandini, L.² Adamo, C.³

82
- 36549090786
- (1989) J. Chem. Phys. , vol.90 , pp. 2631
- Dayton, D.C.¹ Jucks, K.W.² Miller, R.E.³

83
- 0011656244
- (1986) J. Chem. Phys. , vol.84 , pp. 590
- Pine, A.S.¹ Howard, B.²

84
- 0012051292
- (1993) J. Phys. Chem. , vol.97 , pp. 6367
- Racine, S.C.¹ Davidson, E.R.²

85
- 0002014533
- and references therein
- (1996) Theor. Chim. Acta , vol.93 , pp. 61
- Quack, M.¹ Suhm, M.A.²

86
- 0343897781
- (1999) Mol. Phys. , vol.96 , pp. 559
- Klopper, W.¹ Luthi, H.P.²

87
- 0001617647
- and reference therein
- (1997) J. Mol. Struct. (THEOCHEM) , vol.419 , pp. 227
- Civalleri, B.¹ Garrone, E.² Ugliengo, P.³

88
- 0345811545
- (1997) J. Comput. Chem. , vol.18 , pp. 1695
- Maerker, C.¹ Von Ragué Schleyer, P.² Liedl, K.R.³ Ha, T.K.⁴ Quack, M.⁵ Suhm, M.A.⁶

89
- 0034415259
- (2000) Theor. Chem. Acc. , vol.104 , pp. 439
- Rabuck, A.D.¹ Scuseria, G.E.²

90
- 0031569245
- (1997) Chem. Phys. , vol.216 , pp. 37
- Latajka, Z.¹ Scheiner, S.²

91
- 0000771481
- (1995) J. Chem. Phys. , vol.103 , pp. 950
- Tao, F.M.¹ Klemperer, W.²

92
- 0029645128
- (1995) J. Chem. Phys. , vol.103 , pp. 933
- Elrod, M.J.¹ Saykally, R.J.²

93
- 0000580102
- (1998) J. Comput. Chem. , vol.19 , pp. 1816
- Hermida-Ramon, J.M.¹ Engkvist, O.² Karlstrom, G.³

94
- 0000098578
- (1999) J. Chem. Phys. , vol.111 , pp. 9157
- Halkier, A.¹ Klopper, W.² Helgaker, T.³ Jorgensen, P.⁴ Taylor, P.R.⁵

95
- 0035309319
- (2001) J. Chem. Phys. , vol.114 , pp. 5497
- Boese, A.D.¹ Handy, N.C.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.