SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 127, Issue 6, 2007, Pages

Total energy evaluation in the Strutinsky shell correction method

(2) Zhou, Baojing a Wang, Yan Alexander a

a UNIVERSITY OF BRITISH COLUMBIA (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DENSITY FUNCTIONAL THEORY; ERROR CORRECTION; PERTURBATION TECHNIQUES;

HARRIS FUNCTIONALS; KOHN-SHAM (KS) DENSITY; SHELL CORRECTION METHOD; TOTAL ENERGY EVALUATION;

ENERGY UTILIZATION;

EID: 34547901454 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.2755714 Document Type: Article

Times cited : (6)

References (54)

1
- 0003569570
- Clarendon, New York
- R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Clarendon, New York, 1989); R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, 1990).
- (1989) Density-Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

2
- 0003398526
- Springer-Verlag, Berlin
- R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Clarendon, New York, 1989); R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, 1990).
- (1990) Density Functional Theory: An Approach to the Quantum Many-Body Problem
- Dreizler, R.M.¹ Gross, E.K.U.²

3
- 10644250257
- P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
- (1964) Phys. Rev. , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

4
- 84937022828
- 0068-6735
- L. H. Thomas, Proc. Cambridge Philos. Soc. 0068-6735 23, 542 (1927); E. Fermi, Rend. Accad. Naz. Lincei 0392-7881 6, 602 (1927); E. Fermi, Z. Phys. 48, 73 (1928).
- (1927) Proc. Cambridge Philos. Soc. , vol.23 , pp. 542
- Thomas, L.H.¹

5
- 84937022828
- 0392-7881
- L. H. Thomas, Proc. Cambridge Philos. Soc. 0068-6735 23, 542 (1927); E. Fermi, Rend. Accad. Naz. Lincei 0392-7881 6, 602 (1927); E. Fermi, Z. Phys. 48, 73 (1928).
- (1927) Rend. Accad. Naz. Lincei , vol.6 , pp. 602
- Fermi, E.¹

6
- 33846238566
- L. H. Thomas, Proc. Cambridge Philos. Soc. 0068-6735 23, 542 (1927); E. Fermi, Rend. Accad. Naz. Lincei 0392-7881 6, 602 (1927); E. Fermi, Z. Phys. 48, 73 (1928).
- (1928) Z. Phys. , vol.48 , pp. 73
- Fermi, E.¹

7
- 0000377022
- edited by S. D.Schwartz (Kluwer, Dordrecht
- Y. A. Wang and E. A. Carter, in Theoretical Methods in Condensed Phase Chemistry, edited by, S. D. Schwartz, (Kluwer, Dordrecht, 2000), p. 117.
- (2000) Theoretical Methods in Condensed Phase Chemistry , pp. 117
- Wang, Y.A.¹ Carter, E.A.²

8
- 0004161838
- Cambridge University Press, Cambridge
- W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in Fortran (Cambridge University Press, Cambridge, 1992).
- (1992) Numerical Recipes in Fortran
- Press, W.H.¹ Flannery, B.P.² Teukolsky, S.A.³ Vetterling, W.T.⁴

9
- 2342422742
- S. C. Watson and P. A. Madden, PhysChemComm 1, 1 (1998).
- (1998) PhysChemComm , vol.1 , pp. 1
- Watson, S.C.¹ Madden, P.A.²

10
- 0034625274
- S. C. Watson and E. A. Carter, Comput. Phys. Commun. 128, 67 (2000).
- (2000) Comput. Phys. Commun. , vol.128 , pp. 67
- Watson, S.C.¹ Carter, E.A.²

11
- 19744382122
- M. Fago, R. H. Hayes, E. A. Carter, and M. Ortiz, Phys. Rev. B 70, 100102 (2004).
- (2004) Phys. Rev. B , vol.70 , pp. 100102
- Fago, M.¹ Hayes, R.H.² Carter, E.A.³ Ortiz, M.⁴

12
- 0001689864
- 0163-1829 10.1103/PhysRevB.45.13196
- L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 64, 129901 (E) (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
- (1992) Phys. Rev. B , vol.45 , pp. 13196
- Wang, L.-W.¹ Teter, M.P.²

13
- 0000803761
- 0163-1829 10.1103/PhysRevB.49.5220
- L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 64, 129901 (E) (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
- (1994) Phys. Rev. B , vol.49 , pp. 5220
- Smargiassi, E.¹ Madden, P.A.²

14
- 0001180282
- 0163-1829 10.1103/PhysRevB.53.10589
- L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 64, 129901 (E) (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
- (1996) Phys. Rev. B , vol.53 , pp. 10589
- Foley, M.¹ Madden, P.A.²

15
- 0000658214
- 0163-1829 10.1103/PhysRevB.58.13465
- L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 64, 129901 (E) (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
- (1998) Phys. Rev. B , vol.58 , pp. 13465
- Wang, Y.A.¹ Govind, N.² Carter, E.A.³

16
- 0035883613
- 0163-1829
- L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 64, 129901 (E) (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
- (2001) Phys. Rev. B , vol.64 , pp. 129901
- Wang, Y.A.¹ Govind, N.² Carter, E.A.³

17
- 0028277055
- L.-W. Wang and M. P. Teter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13196 45, 13196 (1992); E. Smargiassi and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.5220 49, 5220 (1994); M. Foley and P. A. Madden, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.10589 53, 10589 (1996); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.13465 58, 13465 (1998); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 64, 129901 (E) (2001); F. Perrot, J. Phys.: Condens. Matter 6, 431 (1994).
- (1994) J. Phys.: Condens. Matter , vol.6 , pp. 431
- Perrot, F.¹

18
- 0001549358
- 0163-1829 10.1103/PhysRevB.60.16350
- Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.60.16350 60, 16350 (1999); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 64, 089903 (E) (2001).
- (1999) Phys. Rev. B , vol.60 , pp. 16350
- Wang, Y.A.¹ Govind, N.² Carter, E.A.³

19
- 0035880939
- Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.60.16350 60, 16350 (1999); Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 64, 089903 (E) (2001).
- (2001) Phys. Rev. B , vol.64 , pp. 089903
- Wang, Y.A.¹ Govind, N.² Carter, E.A.³

20
- 2342444027
- B. Zhou, Y. A. Wang, and E. A. Carter, Phys. Rev. B 69, 125109 (2004).
- (2004) Phys. Rev. B , vol.69 , pp. 125109
- Zhou, B.¹ Wang, Y.A.² Carter, E.A.³

21
- 22944484713
- B. Zhou, V. L. Ligǹres, and E. A. Carter, J. Chem. Phys. 122, 044103 (2005).
- (2005) J. Chem. Phys. , vol.122 , pp. 044103
- Zhou, B.¹ Ligǹres, V.L.² Carter, E.A.³

22
- 18844370366
- B. Zhou and E. A. Carter, J. Chem. Phys. 122, 184108 (2005).
- (2005) J. Chem. Phys. , vol.122 , pp. 184108
- Zhou, B.¹ Carter, E.A.²

23
- 84956767824
- 0068-6735
- D. R. Hartree, Proc. Cambridge Philos. Soc. 0068-6735 24, 89 (1928); V. Fock, Z. Phys. 0044-3328 10.1007/BF01340294 61, 126 (1930); C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
- (1928) Proc. Cambridge Philos. Soc. , vol.24 , pp. 89
- Hartree, D.R.¹

24
- 34250926854
- 0044-3328 10.1007/BF01340294
- D. R. Hartree, Proc. Cambridge Philos. Soc. 0068-6735 24, 89 (1928); V. Fock, Z. Phys. 0044-3328 10.1007/BF01340294 61, 126 (1930); C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
- (1930) Z. Phys. , vol.61 , pp. 126
- Fock, V.¹

25
- 2342430094
- D. R. Hartree, Proc. Cambridge Philos. Soc. 0068-6735 24, 89 (1928); V. Fock, Z. Phys. 0044-3328 10.1007/BF01340294 61, 126 (1930); C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
- (1951) Rev. Mod. Phys. , vol.23 , pp. 69
- Roothaan, C.C.J.¹

26
- 0042113153
- W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
- (1965) Phys. Rev. , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

27
- 5844321527
- 0009-2614 10.1016/0009-2614(93)87050-D
- C. Yannouleas and U. Landman, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)87050-D 210, 437 (1993); C. Yannouleas and U. Landman, Phys. Rev. B 48, 8376 (1993).
- (1993) Chem. Phys. Lett. , vol.210 , pp. 437
- Yannouleas, C.¹ Landman, U.²

28
- 26544442008
- C. Yannouleas and U. Landman, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)87050-D 210, 437 (1993); C. Yannouleas and U. Landman, Phys. Rev. B 48, 8376 (1993).
- (1993) Phys. Rev. B , vol.48 , pp. 8376
- Yannouleas, C.¹ Landman, U.²

29
- 0001378147
- D. Ullmo, T. Nagano, S. Tomsovic, and H. U. Baranger, Phys. Rev. B 63, 125339 (2001).
- (2001) Phys. Rev. B , vol.63 , pp. 125339
- Ullmo, D.¹ Nagano, T.² Tomsovic, S.³ Baranger, H.U.⁴

30
- 33644596412
- B. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 (2006).
- (2006) J. Chem. Phys. , vol.124 , pp. 081107
- Zhou, B.¹ Wang, Y.A.²

31
- 0001477455
- C. Yannouleas and U. Landman, Chem. Phys. Lett. 210, 175 (1994).
- (1994) Chem. Phys. Lett. , vol.210 , pp. 175
- Yannouleas, C.¹ Landman, U.²

32
- 0031189054
- 1089-5647 10.1021/jp971900d
- C. Yannouleas and U. Landman, J. Phys. Chem. B 1089-5647 10.1021/jp971900d 101, 5780 (1997); C. Yannouleas, E. N. Bogachek, and U. Landman, Phys. Rev. B 57, 4872 (1998).
- (1997) J. Phys. Chem. B , vol.101 , pp. 5780
- Yannouleas, C.¹ Landman, U.²

33
- 0001338651
- C. Yannouleas and U. Landman, J. Phys. Chem. B 1089-5647 10.1021/jp971900d 101, 5780 (1997); C. Yannouleas, E. N. Bogachek, and U. Landman, Phys. Rev. B 57, 4872 (1998).
- (1998) Phys. Rev. B , vol.57 , pp. 4872
- Yannouleas, C.¹ Bogachek, E.N.² Landman, U.³

34
- 42749098541
- D. Ullmo, H. Jiang, W. Yang, and H. U. Baranger, Phys. Rev. B 70, 205309 (2004).
- (2004) Phys. Rev. B , vol.70 , pp. 205309
- Ullmo, D.¹ Jiang, H.² Yang, W.³ Baranger, H.U.⁴

35
- 0035894485
- 0163-1829 10.1103/PhysRevB.64.245324
- D. Ullmo and H. U. Baranger, Phys. Rev. B 0163-1829 10.1103/PhysRevB.64. 245324 64, 245324 (2001); D. Ullmo, T. Nagano, and S. Tomsovic, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.90.176801 90, 176801 (2003); H. Jiang, D. Ullmo, W. Yang, and H. U. Baranger, Phys. Rev. B 71, 085313 (2005).
- (2001) Phys. Rev. B , vol.64 , pp. 245324
- Ullmo, D.¹ Baranger, H.U.²

36
- 17644438750
- 0031-9007 10.1103/PhysRevLett.90.176801
- D. Ullmo and H. U. Baranger, Phys. Rev. B 0163-1829 10.1103/PhysRevB.64. 245324 64, 245324 (2001); D. Ullmo, T. Nagano, and S. Tomsovic, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.90.176801 90, 176801 (2003); H. Jiang, D. Ullmo, W. Yang, and H. U. Baranger, Phys. Rev. B 71, 085313 (2005).
- (2003) Phys. Rev. Lett. , vol.90 , pp. 176801
- Ullmo, D.¹ Nagano, T.² Tomsovic, S.³

37
- 16344365469
- D. Ullmo and H. U. Baranger, Phys. Rev. B 0163-1829 10.1103/PhysRevB.64. 245324 64, 245324 (2001); D. Ullmo, T. Nagano, and S. Tomsovic, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.90.176801 90, 176801 (2003); H. Jiang, D. Ullmo, W. Yang, and H. U. Baranger, Phys. Rev. B 71, 085313 (2005).
- (2005) Phys. Rev. B , vol.71 , pp. 085313
- Jiang, H.¹ Ullmo, D.² Yang, W.³ Baranger, H.U.⁴

38
- 0000381367
- C. H. Hodges, Can. J. Phys. 51, 1428 (1973).
- (1973) Can. J. Phys. , vol.51 , pp. 1428
- Hodges, C.H.¹

39
- 0000736233
- J. R. Chelikowsky and S. G. Louie, Phys. Rev. B 29, 3470 (1984).
- (1984) Phys. Rev. B , vol.29 , pp. 3470
- Chelikowsky, J.R.¹ Louie, S.G.²

40
- 0000780089
- J. Harris, Phys. Rev. B 31, 1770 (1985).
- (1985) Phys. Rev. B , vol.31 , pp. 1770
- Harris, J.¹

41
- 0001600693
- M. W. Finnis, J. Phys.: Condens. Matter 2, 331 (1990).
- (1990) J. Phys.: Condens. Matter , vol.2 , pp. 331
- Finnis, M.W.¹

42
- 2442537377
- G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
- (1996) Phys. Rev. B , vol.54 , pp. 11169
- Kresse, G.¹ Furthmüller, J.²

43
- 84986524957
- P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
- (1980) Chem. Phys. Lett. , vol.73 , pp. 393
- Pulay, P.¹

44
- 37649027213
- D. M. Benoit, D. Sebastiani, and M. Parrinello, Phys. Rev. Lett. 87, 226401 (2001).
- (2001) Phys. Rev. Lett. , vol.87 , pp. 226401
- Benoit, D.M.¹ Sebastiani, D.² Parrinello, M.³

45
- 6344285606
- W. Zhu and S. B. Trickey, Int. J. Quantum Chem. 100, 245 (2004).
- (2004) Int. J. Quantum Chem. , vol.100 , pp. 245
- Zhu, W.¹ Trickey, S.B.²

46
- 26144450583
- J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
- (1981) Phys. Rev. B , vol.23 , pp. 5048
- Perdew, J.P.¹ Zunger, A.²

47
- 0002142074
- J. Lindhard, K. Dan. Vidensk. Selsk. Mat. Fys. Medd. 28, 8 (1954).
- (1954) K. Dan. Vidensk. Selsk. Mat. Fys. Medd. , vol.28 , pp. 8
- Lindhard, J.¹

48
- 0001141963
- 1050-2947 10.1103/PhysRevA.1.1574
- J. Goodisman, Phys. Rev. A 1050-2947 10.1103/PhysRevA.1.1574 1, 1574 (1970); P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.77.12.6978 77, 6978 (1980); J. L. Gázquez and J. Robles, J. Chem. Phys. 76, 1467 (1982).
- (1970) Phys. Rev. A , vol.1 , pp. 1574
- Goodisman, J.¹

49
- 0001574402
- 0027-8424 10.1073/pnas.77.12.6978
- J. Goodisman, Phys. Rev. A 1050-2947 10.1103/PhysRevA.1.1574 1, 1574 (1970); P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.77.12.6978 77, 6978 (1980); J. L. Gázquez and J. Robles, J. Chem. Phys. 76, 1467 (1982).
- (1980) Proc. Natl. Acad. Sci. U.S.A. , vol.77 , pp. 6978
- Acharya, P.K.¹ Bartolotti, L.J.² Sears, S.B.³ Parr, R.G.⁴

50
- 0000213632
- J. Goodisman, Phys. Rev. A 1050-2947 10.1103/PhysRevA.1.1574 1, 1574 (1970); P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.77.12.6978 77, 6978 (1980); J. L. Gázquez and J. Robles, J. Chem. Phys. 76, 1467 (1982).
- (1982) J. Chem. Phys. , vol.76 , pp. 1467
- Gázquez, J.L.¹ Robles, J.²

51
- 22744447543
- C. F. von Weizsäcker, Z. Phys. 96, 431 (1935).
- (1935) Z. Phys. , vol.96 , pp. 431
- Von Weizsäcker, C.F.¹

52
- 0036827661
- X. Gonze, J.-M. Beuken, R. Caracas, Comput. Mater. Sci. 25, 478 (2002).
- (2002) Comput. Mater. Sci. , vol.25 , pp. 478
- Gonze, X.¹ Beuken, J.-M.² Caracas, R.³

53
- 33645426115
- N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
- (1991) Phys. Rev. B , vol.43 , pp. 1993
- Troullier, N.¹ Martins, J.L.²

54
- 0000427141
- G. P. Kerker, Phys. Rev. B 23, 3082 (1981).
- (1981) Phys. Rev. B , vol.23 , pp. 3082
- Kerker, G.P.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.