Asymptotic near-nucleus structure of the electron-interaction potential in local effective potential theories

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 75, Issue 3, 2007, Pages

  Qian, Zhixin ^a   Sahni, Viraht ^b  

^a PEKING UNIVERSITY   (China)

^b CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COULOMB BLOCKADE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; KINETIC ENERGY; SCHRODINGER EQUATION; WAVE FUNCTIONS;

ASYMPTOTIC NEAR-NUCLEUS EXPANSION; COULOMB REPULSION; PAULI EXCLUSION PRINCIPLE; POTENTIAL VEE;

ELECTRON CORRELATIONS;

EID: 33947697279     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.75.032517     Document Type: Article

References (59)

1. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964);
2. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
3. V. Sahni, Quantal Density Functional Theory (Springer-Verlag, Berlin, Heidelberg, 2004).
4. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982).
5. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.30.2745 30, 2745 (1984).
6. Z. Qian and V. Sahni, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097-461X(2000)79:4<205::AID-QUA1>3.0.CO;2-Y 79, 205 (2000).
7. X. Y. Pan and V. Sahni, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.67.012501 67, 012501 (2003).
8. J. Harris and R. O. Jones, J. Phys. F: Met. Phys. JPFMAT 0305-4608 10.1088/0305-4608/4/8/013 4, 1170 (1974);
9. D. C. Langreth and J. P. Perdew, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(75)90618-3 17, 1425 (1975);
10. O. Gunnarsson and B. Lundqvist, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.4274 13, 4274 (1976).
11. M. Levy and N. H. March, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.55.1885 55, 1885 (1997);
12. Z. Qian and V. Sahni, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097-461X(2000)80:4/5<555::AID-QUA4>3.0.CO;2-N 80, 555 (2000).
13. Z. Qian (unpublished).
14. See, for example, K. Peirs, D. Van Neck, and M. Waroquier, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.67.012505 67, 012505 (2003), and references therein.
15. D. W. Smith, S. Jagannathan, and G. S. Handler, Int. J. Quantum Chem., Quantum Chem. Symp. IJQSDI 0161-3642 13, 103 (1979).
16. E. R. Davidson, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560370609 37, 811 (1990).
17. C. J. Umrigar and X. Gonze, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.50.3827 50, 3827 (1994).
18. C.-O. Almbladh and A. C. Pedroza, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.29.2322 29, 2322 (1984).
19. A. C. Pedroza, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.33.804 33, 804 (1986).
20. For example, see S. Larsson and V. H. Smith, Jr., Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.178.137 178, 137 (1969);
21. C. Bunge, At. Data Nucl. Data Tables ADNDAT 0092-640X 10.1016/0092-640X(76)90028-0 18, 293 1976;
22. E. Yurtsever and J. Hinze, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.436954 69, 3431 (1978);
23. J. Wang, H. L. Schmider, and V. H. Smith, Jr., Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.62.016501 62, 016501 (2000).
24. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.52.1870 52, 1870 (1995).
25. Q. Zhao, and R. C. Morrison, and R. G. Parr, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.50.2138 50, 2138 (1994).
26. R. C. Morrison and Q. Zhao, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.51.1980 51, 1980 (1995).
27. C. Filippi, X. Gonze, and C. J. Umrigar, in Recent Developments and Applications of Density Functional Theory, edited by, J. Seminario, (Elsevier, Amsterdam, 1996).
28. J. Chen, R. O. Esquivel, and M. J. Stott, Philos. Mag. B PMABDJ 1364-2812 69, 1001 (1994).
29. S. Liu, R. G. Parr, and A. Nagy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.52.2645 52, 2645 (1995).
30. R. Singh, L. Massa, and V. Sahni, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.60.4135 60, 4135 (1999).
31. D. C. Langreth and M. J. Mehl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.28.1809 28, 1809 (1983).
32. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.8800 33, 8800 (1986).
33. J. P. Perdew, in Electronic Structure of Solids' 91, edited by, P. Ziesche, and, H. Eschrig, (Academic Verlag, Berlin, 1991).
34. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
35. A. Nagy and K. D. Sen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1402165 115, 6300 (2001).
36. A. Holas and N. H. March, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.51.2040 51, 2040 (1995);
37. V. Sahni, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.55.1846 55, 1846 (1997).
38. T. Kato, Commun. Pure Appl. Math. CPMAMV 0010-3640 10, 151 (1957);
39. E. Steiner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1701443 39, 2365 (1963);
40. R. T. Pack and W. B. Brown, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1727605 45, 556 (1966);
41. V. A. Rassolov and D. M. Chipman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471719 104, 9908 (1996);
42. M. Hoffmann-Ostenhof and R. Seiler, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.23.21 23, 21 (1981);
43. B. R. Johnson, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.24.2339 24, 2339 (1981);
44. X. Y. Pan and V. Sahni, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1605933 119, 7083 (2003).
45. W. A. Bingel, Z. Naturforsch. A ZENAAU 0044-3166 18a, 1249 (1963).
46. M. Slamet and V. Sahni, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.51.2815 51, 2815 (1995).
47. R. F. W. Bader and P. M. Beddall, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1677699 56, 3320 (1972).
48. Zs. Janosfalvi, K. D. Sen, and A. Nagy, Phys. Lett. A PYLAAG 0375-9601 10.1016/j.physleta.2005.05.101 344, 1 (2005).
49. V. Sahni, Top. Curr. Chem. TPCCAQ 0340-1022 182, 1 (1996).
50. S. B. Liu, R. C. Morrison, and R. G. Parr, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2378769 125, 174109 (2006).
51. L. Cohen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.437511 70, 788 (1979);
52. L. Cohen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.447257 80, 4277 (1984);
53. P. W. Ayers, R. G. Parr, and A. Nagy, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.989 90, 309 (2002).
54. Z. Qian and V. Sahni, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.57. 4041 57, 4041 (1998);
55. Z. Qian and V. Sahni, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1998)70:4/5<671::AID-QUA13>3.0.CO;2-5 70, 671 (1998).
56. See also C.-O. Almbladh and U. von Barth, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.3231 31, 3231 (1985);
57. L. J. Sham, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.32.3876 32, 3876 (1985).
58. Z. Qian and V. Sahni, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20609 104, 929 (2005).
59. See inset of Fig. 8.4 of Ref..