Time-independent excited-state density functional theory: Study of 1s 22p3(4S) and 1s22p3( 2D) states of the boron isoelectronic series up to Ne5+

Journal of Physics B: Atomic, Molecular and Optical Physics

Volumn 42, Issue 1, 2009, Pages

  Harbola, Manoj K ^a   Samal, Prasanjit ^b  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^b NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BORON; BORON COMPOUNDS; ELECTRON ENERGY LOSS SPECTROSCOPY; EXCITED STATES; KINETIC ENERGY; NEON;

ENERGY FUNCTIONAL; EXCITED-STATE; ISO-ELECTRONIC SERIES; MONTE CARLO;

DENSITY FUNCTIONAL THEORY;

EID: 63649159043     PISSN: 09534075     EISSN: 13616455     Source Type: Journal    
DOI: 10.1088/0953-4075/42/1/015003     Document Type: Article

References (50)

1. Dreizler R M and Gross E K U 1990 Density Functional Theory (Berlin: Springer)
2. Parr R G and Yang W 1989 Density-Functional Theory of Atoms and Molecules (New York: Oxford University Press)
3. Ziegler T, Rauk A and Baerends E J 1997 Theor. Chim. Acta 43 261
4. Gunnarsson O and Lundqvist B I 1976 Phys. Rev. B 13 4274
5. von Barth U 1979 Phys. Rev. A 20 1693
6. Perdew J P and Levy M 1985 Phys. Rev. B 31 6264
7. Pathak R K 1984 Phys. Rev. A 29 978
8. Theophilou A K 1979 J. Phys. C: Solid State Phys. 12 5419
9. Gross E K U, Oliviera L N and Kohn W 1988 Phys. Rev. A 37 2809
10. Oliviera L N, Gross E K U and Kohn W 1988 Phys. Rev. A 37 2821
11. Nagy 1996 J. Phys. B: At. Mol. Opt. Phys. 29 389
12. Casida M E 1995 Recent Advances in Density Functional Methods, Part 1 ed D P Chong (Singapore: World Scientific)
13. Petersilka M, Gossmann U J and Gross E K U 1996 Phys. Rev. Lett. 76 1212
14. Frisch M J et al 2001 Gaussian 98 (Revision A.11.1, Gaussian Inc., Pittsburgh, PA)
15. Baerends E J et al Amsterdam density functional (ADF) Theoretical Chemistry (Amsterdam: Vrije University Press)
16. Runge E and Gross E K U 1984 Phys. Rev. Lett. 52 997
17. Tozer D J and Handy N C 2000 Phys. Chem. Chem. Phys. 2 2117
18. Maitra N T, Zhang F, Cave R J and Burke K 2004 J. Chem. Phys. 120 5932
19. Slater J C 1951 Phys. Rev. 81 385
20. Nagy 1996 Phys. Rev. A 53 3660
21. Görling A 1999 Phys. Rev. A 59 3359
22. Levy M and Nagy 1999 Phys. Rev. Lett. 83 4361
23. Nagy and Levy M 2001 Phys. Rev. A 63 052502
24. Samal P and Harbola M K 2006 J. Phys. B: At. Mol. Opt. Phys. 39 4065
25. Sahni V, Massa L, Singh R and Slamet M 2001 Phys. Rev. Lett. 87 113002
26. Harbola M K 2004 Phys. Rev. A 69 042512
27. Gaudoin R and Burke K 2004 Phys. Rev. Lett. 93 173001
28. Samal P, Harbola M K and Holas A 2006 Chem. Phys. Lett. 422 586
29. Sahni V, Slamet M and Pan X-Y 2007 J. Chem. Phys. 126 204106
30. Harbola M K and Sahni V 1989 Phys. Rev. Lett. 62 489
31. Sen K D 1992 Chem. Phys. Lett. 188 510
32. Singh R and Deb B M 1999 Phys. Rep. 311 47
33. Holas A and March N H 1995 Phys. Rev. A 51 2040
34. Lindgren I and Salomonson S 2004 Phys. Rev. A 70 032509
35. Lindgren I, Salomonson S and Möller F 2005 Int. J. Quantum Chem. 102 1010
36. Levy M 1979 Proc. Natl Acad. Sci. USA 76 6062
37. Samal P and Harbola M K 2005 J. Phys. B: At. Mol. Opt. Phys. 38 3765
38. Rahaman M, Ganguly S, Samal P, Harbola M K, Saha-Dasgupta T and Mookerjee A 2008 Physica B in press
39. Galvez F J, Buendia E and Sarsa A 2005 J. Chem. Phys. 122 154307
40. Galvez F J, Buendia E and Sarsa A 2005 J. Chem. Phys. 123 034302
41. Clemeti E and Roetti C 1974 At. Data Nucl. Data Tables 14 177
42. Shamim M and Harbola M K 2008 Chem. Phys. Lett. 464 135
43. Zhao Q and Parr R G 1993 J. Chem. Phys. 98 543
44. Zhao Q, Morrison R C and Parr R G 1994 Phys. Rev. A 50 2138
45. Gunnarsson O and Jones R O 1981 Solid State Commun. 37 249
46. Gunnarsson O and Jones R O 1985 Phys. Rev. B 31 7588
47. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
48. Harris J and Jones R O 1978 J. Chem. Phys. 68 3316
49. Gunnarsson O and Jones R O 1980 J. Chem. Phys. 72 5357
50. Janak J F and Williams A R 1981 Phys. Rev. B 23 6301