Excitation energies from ground-state density-functionals by means of generator coordinates

Physical Chemistry Chemical Physics

Volumn 11, Issue 22, 2009, Pages 4564-4569

  Orestes, E ^a   Da Silva, A B F ^a   Capelle, K ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 66749094216     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b902529d     Document Type: Article

References (47)

1. W. Kohn Rev. Mod. Phys. 1999 71 1253
2. R. M. Dreizler and E. K. U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990
3. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989
4. P. Hohenberg W. Kohn Phys. Rev. B 1964 136 864
5. M. Levy Phys. Rev. A 1982 26 1200
6. E. H. Lieb, in Density Functional Methods in Physics, ed., R. M. Dreizler, and, J. da Providencia, Plenum, New York, 1985
7. M. Levy Adv. Quantum Chem. 1990 21 69
8. K. Capelle G. Vignale Phys. Rev. Lett. 2001 86 5546
9. E. Runge E. K. U. Gross Phys. Rev. Lett. 1984 52 997
10. M. Petersilka U. J. Gossmann E. K. U. Gross Phys. Rev. Lett. 1996 76 1212l
11. M. E. Casida, in Recent Advances in Density Functional Methods, ed., D. P. Chong, World Scientific, Singapore, 1995
12. E. K. U. Gross L. N. Oliveira W. Kohn Phys. Rev. A 1988 37 2805
13. E. K. U. Gross L. N. Oliveira W. Kohn Phys. Rev. A 1988 37 2809
14. E. K. U. Gross L. N. Oliveira W. Kohn Phys. Rev. A 1988 37 2821
15. A. Nagy Phys. Rev. A 1994 49 3074
16. A. Nagy Phys. Rev. A 1990 42 4388
17. A. Nagy Chem. Phys. Lett. 1998 296 489
18. A. Görling Phys. Rev. A 1999 59 3359
19. A. Görling Phys. Rev. A 1996 54 3912
20. M. Levy A. Nagy Phys. Rev. Lett. 1999 83 4361
21. J. J. Griffin J. A. Wheeler Phys. Rev. 1957 108 311
22. D. L. Hill J. A. Wheeler Phys. Rev. 1953 89 1106
23. J. R. Mohallem R. M. Dreizler M. Trsic Int. J. Quantum Chem. Symp. 1986 20 45
24. A. B. F. da Silva H. F. M. da Costa M. Trsic Mol. Phys. 1989 68 433
25. A. B. F. da Silva G. L. Malli Y. Ishikawa Chem. Phys. Lett. 1993 203 201
26. F. E. Jorge A. B. F. da Silva J. Chem. Phys. 1996 104 6278
27. E. Jorge A. B. F. da Silva J. Chem. Phys. 1996 105 5503
28. K. Capelle J. Chem. Phys. 2003 119 1285
29. E. Orestes K. Capelle A. B. F. da Silva C. A. Ullrich J. Chem. Phys. 2007 127 124101
30. In fact, the large number of possible variations on the GCM+DFT theme can equally be seen as an advantage of the method (allowing enormous flexibility in choosing the deformation, and the resulting physics) or a disadvantage (since no single answer may be the best for all purposes, and systematic prescriptions for choosing the best generator coordinate are still lacking)
31. A. Bürgers D. Wintgen J. Rost J. Phys. B 1995 28 3163
32. M. J. Conneely L. Lipsky At. Data Nucl. Data Tables 2002 82 115
33. C. J. Umrigar X. Gonze Phys. Rev. A 1994 50 3827
34. M. Petersilka, U. J. Gossmann and E. K. U. Gross, in Density Functional Theory: Recent Progress and New Directions, ed., J. F. Dobson, G. Vignale, and, M. P. Das, Plenum, New York, 1998
35. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, GAUSSIAN 03, Gaussian, Inc., Wallingford, CT, 2003
36. opmks: Basis-set free atomic DFT program written by E. Engel, University of Frankfurt, Germany
37. F. W. King Phys. Rev. A 1989 40 1735
38. F. W. King Phys. Rev. A 1988 38 6017
39. M. Mérawa M. Rérat J. Chem. Phys. 1998 108 7060
40. H. Eschrig W. E. Pickett Solid State Commun. 2001 118 123
41. H. Eschrig W. E. Pickett J. Phys.: Condens. Matter 2007 19 315203
42. K. Capelle G. Vignale Phys. Rev. Lett. 2001 86 5546
43. K. Capelle G. Vignale Phys. Rev. B 2002 65 113106002
44. K. Capelle C. A. Ullrich G. Vignale Phys. Rev. A 2007 76 012508
45. C. A. Ullrich Phys. Rev. B 2005 72 073102
46. N. I. Gidopolous Phys. Rev. B 2007 75 134408
47. An additional feature of the GCM approach, which is not explored here, is that it produces a simple few-determinant wave function corresponding to the energies. In practice, this wave function is given by the seed wave functions, weighted by the values of f(α) obtained from solving the GHW equation. Interestingly, this information becomes available at no extra computational expense, in addition to the one required for the energies. Differently from the undeformed KS determinant, this wave function does not necessarily reproduce the correct density, but unlike that determinant, it is by construction an approximation to the many-body wave function