Numerically stable optimized effective potential method with balanced Gaussian basis sets

Journal of Chemical Physics

Volumn 127, Issue 5, 2007, Pages

  Heßelmann, Andreas ^a   Götz, Andreas W ^a   Della Sala, Fabio ^b   Görling, Andreas ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b NATIONAL NANOTECHNOLOGY LABORATORY   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; NUMERICAL METHODS; OPTIMIZATION;

CORRELATION FUNCTIONALS; GAUSSIAN BASIS SETS; NUMERICAL GRIDS;

GAUSSIAN DISTRIBUTION;

EID: 34547742120     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2751159     Document Type: Article

References (62)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
2. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Heidelberg, 1990).
3. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH, New York, 2000).
4. A. Görling, J. Chem. Phys. 123, 062203 (2005), and references therein.
5. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
6. T. V. Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998).
7. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 111, 911 (1999).
8. J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999).
9. A. V. Arbuznikov and M. Kaupp, Chem. Phys. Lett. 381, 495 (2003).
10. A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994).
11. A. Görling and M. Levy, Int. J. Quantum Chem., Quantum Chem. Symp. 29, 93 (1995).
12. R. T. Sharp and G. K. Horton, Phys. Rev. 90, 317 (1953).
13. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
14. T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, Strong Coulomb Correlations in Electronic Structure: Beyond the Local Density Approximatio (Gordon and Breach, Tokyo, 1998).
15. V. Sahni, J. Gruenbaum, and J. P. Perdew, Phys. Rev. B 26, 4371 (1982).
16. A. Görling, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.7024 53, 7024 (1996); A. Görling, Phys. Rev. B 59, 10370 (E) (1999).
17. A. Görling, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.7024 53, 7024 (1996); A. Görling, Phys. Rev. B 59, 10370 (E) (1999).
18. M. Städele, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. Lett. 79, 2089 (1997).
19. M. Städele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B 59, 10031 (1999).
20. A. Görling, Phys. Rev. Lett. 83, 5459 (1999).
21. S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83, 5455 (1999).
22. S. Hamel, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 114, 7342 (2001).
23. S. Hirata, S. Ivanov, I. Grabowski, R. Bartlett, K. Burke, and J. D. Talman, J. Chem. Phys. 115, 1635 (2001).
24. L. Veseth, J. Chem. Phys. 114, 8789 (2001).
25. W. Yang and Q. Wu, Phys. Rev. Lett. 89, 143002 (2002).
26. D. R. Rohr, O. V. Gritsenko, and E. J. Baerends, J. Mol. Struct.: THEOCHEM 762, 193 (2006).
27. S. Kümmel and J. P. Perdew, Phys. Rev. Lett. 90, 043004 (2003).
28. A. Görling, A. Heßelmann, M. Jones, and M. Levy, arXiv:physics/0705.1717v1.
29. V. K. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. 124, 141103 (2006).
30. A. Ben-Haj-Yedder, E. Canćs, and C. L. Bris, Diff. Integral Eq. 17, 331 (2004).
31. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 46, 5453 (1992).
32. F. Della Sala and A. Görling, J. Chem. Phys. 115, 5718 (2001).
33. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 64, 042506 (2001).
34. A. Holas and M. Cinal, Phys. Rev. A 72, 032504 (2005).
35. F. Della Sala and A. Görling, J. Chem. Phys. 116, 5374 (2002).
36. F. Della Sala and A. Görling, Phys. Rev. Lett. 89, 033003 (2002).
37. V. K. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. 125, 081104 (2006).
38. Q. Wu and W. Yang, J. Theor. Comput. Chem. 2, 627 (2003).
39. T. Heaton-Burgess, F. A. Bulat, and W. Yang, Phys. Rev. Lett. 98, 256401 (2007).
40. Liu, P. W. Ayers, and R. G. Parr, J. Chem. Phys. 111, 6197 (1999).
41. P. W. Ayers and M. Levy, J. Chem. Phys. 115, 4438 (2001).
42. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 31, 3231 (1984).
43. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
44. S. Ivanov, S. Hirata, and R. J. Bartlett, J. Chem. Phys. 116, 1269 (2002).
45. J. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
46. H. Partridge, J. Chem. Phys. 90, 1043 (1989).
47. R. Kendall, J. T. H. Dunning, and R. Harrison, J. Chem. Phys. 96, 6769 (1992).
48. A. Heßelmann and F. Manby, J. Chem. Phys. 123, 164116 (2005).
49. R. R. Toczylowski and S. M. Cybulski, J. Phys. Chem. A 107, 418 (2003).
50. H.-J. Werner, P. J. Knowles, R. Lindh, et al., MOLPRO, Version 2006.2, a package of ab initio programs, 2006 (see http://www.molpro.net).
51. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).
52. E. Engel, S. Keller, A. F. Bonetti, H. Müller, and R. M. Dreizler, Phys. Rev. A 52, 2750 (1995).
53. E. Engel, S. Keller, and R. M. Dreizler, Phys. Rev. A 53, 1367 (1996).
54. E. Engel, A. F. Bonetti, S. Keller, I. Andrejkovics, and R. M. Dreizler, Phys. Rev. A 58, 964 (1998).
55. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002).
56. A. Görling and A. Heßelmann (unpublished).
57. A. F. Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler, Phys. Rev. Lett. 86, 2241 (2001).
58. P. Mori-Sánchez, Q. Wu, and W. Yang, J. Chem. Phys. 123, 062204 (2005).
59. R. J. Bartlett, V. F. Lotrich, and I. V. Schweigert, J. Chem. Phys. 123, 062205 (2005).
60. H. Jiang and E. Engel, J. Chem. Phys. 125, 184108 (2006).
61. A. Heßelmann, Phys. Chem. Chem. Phys. 8, 563 (2006).
62. A. K. Wilson, T. v. Mourik, and J. T. H. Dunning, J. Mol. Struct.: THEOCHEM 388, 339 (1997).