Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT

Chemical Physics

Volumn 391, Issue 1, 2011, Pages 147-156

  Kovyrshin, Arseny ^a   Neugebauer, Johannes ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

Author keywords

Adsorbate excitations; Excited state potential energy surfaces; Subspace diagonalization; Time dependent density functional theory

Indexed keywords

EID: 82255192043     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.02.007     Document Type: Article

References (60)

1. T. Yasuike, and K. Nobusada Chem. Phys. Lett. 457 2008 241
2. K.W. Kolasinski Surface Science 2008 Wiley Chichester
3. T. Yasuike, and K. Nobusada Phys. Rev. B 76 2007 235401
4. J. Neugebauer, M.J. Louwerse, E.J. Baerends, and T.A. Wesolowski J. Chem. Phys. 122 2005 094115
5. J. Neugebauer, O. Gritsenko, and E.J. Baerends J. Chem. Phys. 124 2006 214102
6. A. Kovyrshin, and J. Neugebauer J. Chem. Phys. 133 2010 174114
7. T. Klüner, H.-J. Freund, J. Freitag, and V. Staemmler J. Chem. Phys. 104 1996 10030
8. Z. Barandiarán, and L. Seijo J. Chem. Phys. 89 1988 5739
9. B. Swerts, L.F. Chibotaru, R. Lindh, L. Seijo, Z. Barandiaran, S. Clima, K. Pierloot, and M.F.A. Hendrickx J. Chem. Theor. Comput. 4 2008 586
10. D.E. Ellis, G.A. Benesh, and E. Byrom Phys. Rev. B 16 1977 3308
11. D.E. Ellis, and G.L. Goodman Int. J. Quantum Chem. 25 1984 185
12. J. Guo, D.E. Ellis, and D.J. Lam Phys. Rev. B 45 1992 3204
13. T.A. Wesolowski, and A. Warshel J. Phys. Chem. 97 1993 8050
14. M.E. Casida, and T.A. Wesolowski Int. J. Quantum Chem. 96 2004 577
15. N. Govind, Y.A. Wang, A.J.R. da Silva, and E.A. Carter Chem. Phys. Lett. 295 1998 129
16. N. Govind, Y.A. Wang, and E.A. Carter J. Chem. Phys. 110 1999 7677
17. P. Huang, and E.A. Carter J. Chem. Phys. 125 2006 084102
18. T. Klüner, N. Govind, Y.A. Wang, and E.A. Carter Phys. Rev. Lett. 86 2001 5954
19. T. Klüner, N. Govind, Y.A. Wang, and E.A. Carter J. Chem. Phys. 116 2002 42
20. P. Huang, and E.A. Carter Nano Lett. 6 2006 1146
21. A.S.P. Gomes, C.R. Jacob, and L. Visscher Phys. Chem. Chem. Phys. 10 2008 5353
22. T.A. Wesolowski J. Am. Chem. Soc. 126 2004 11444
23. J. Neugebauer J. Phys. Chem. B 112 2008 2207
24. J. Neugebauer, C.R. Jacob, T.A. Wesolowski, and E.J. Baerends J. Phys. Chem. A 109 2005 7805
25. C.R. Jacob, L. Jensen, J. Neugebauer, and L. Visscher Phys. Chem. Chem. Phys. 8 2006 2349
26. J. Neugebauer, and E.J. Baerends J. Phys. Chem. A 110 2006 8786
27. J. Neugebauer Phys. Rep. 489 2010 1
28. N.A. Besley, M.T. Oakley, A.J. Cowan, and J.D. Hirst J. Am. Chem. Soc. 126 2004 13502
29. E.R. Davidson J. Comput. Phys. 17 1975 87
30. M.E. Casida Time-dependent density functional response theory for molecules D.P. Chong, Recent Advances in Density Functional Methods Part I 1995 World Scientific Singapore 155
31. A. Rosa, G. Ricciardi, O.V. Gritsenko, and E.J. Baerends Struct. Bonding 112 2004 49
32. S.J.A. van Gisbergen, J.G. Snijders, and E.J. Baerends Comput. Phys. Commun. 118 1999 119
33. M. Petersilka, U.J. Gossmann, and E.K.U. Gross Phys. Rev. Lett. 76 1996 1212
34. W. Butscher, and W.J.E. Kammer J. Comput. Phys. 20 1976 313
35. C.W. Murray, S.C. Racine, and E.R. Davidson J. Comput. Phys. 103 1992 382
36. M. Reiher, and J. Neugebauer J. Chem. Phys. 118 2003 1634
37. C. Herrmann, J. Neugebauer, and M. Reiher New J. Chem. 31 2007 818
38. J. Olsen, P. Jørgensen, and J. Simons Chem. Phys. Lett. 169 1990 463
39. J.M. Bofill, I. de Pinho Ribeiro Moreira, J.M. Anglada, and F. Illas J. Comput. Chem. 21 2000 1375
40. J.M. Bofill, and I. de Pinho Ribeiro Moreira J. Mol. Struct.: Theochem. 727 2005 9
41. M. Reiher, and J. Neugebauer Phys. Chem. Chem. Phys. 6 2004 4621
42. Amsterdam density functional program, Theoretical Chemistry, Vrije Universiteit, Amsterdam, URL: .
43. G. te Velde, F.M. Bickelhaupt, E.J. Baerends, S.J.A. van Gisbergen, C. Fonseca Guerra, J.G. Snijders, and T. Ziegler J. Comput. Chem. 22 2001 931
44. A.D. Becke Phys. Rev. A 38 1988 3098
45. O.V. Gritsenko, P.R.T. Schipper, and E.J. Baerends Chem. Phys. Lett. 302 1999 199
46. P.R.T. Schipper, O.V. Gritsenko, S.J.A. van Gisbergen, and E.J. Baerends J. Chem. Phys. 112 2000 1344
47. O.V. Gritsenko, P.R.T. Schipper, and E.J. Baerends Int. J. Quantum Chem. 76 2000 407
48. C.R. Jacob, J. Neugebauer, and L. Visscher J. Comput. Chem. 29 2008 1011
49. T.A. Wesolowski J. Chem. Phys. 106 1997 8516
50. J.P. Perdew P. Ziesche, H. Eschrig, Electronic Structure of Solids 1991 Akademie Verlag Berlin 11
51. J. Neugebauer J. Chem. Phys. 126 2007 134116
52. J. Neugebauer, C. Curutchet, A. Muños-Losa, and B. Mennucci J. Chem. Theory Comput. 6 2010 1843
53. T.A. Wesolowski, and J. Weber Chem. Phys. Lett. 248 1996 71
54. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein J. Chem. Phys. 79 1983 926
55. L. Jensen, P.T. van Duijnen, and J.G. Snijders J. Chem. Phys. 118 2003 514
56. L. Jensen, P.T. van Duijnen, and J.G. Snijders J. Chem. Phys. 119 2003 3800
57. K. Kiewisch, G. Eickerling, M. Reiher, and J. Neugebauer J. Chem. Phys. 128 2008 044114
58. S. Fux, K. Kiewisch, C.R. Jacob, J. Neugebauer, and M. Reiher Chem. Phys. Lett. 461 2008 353
59. A.S. Davydov Theory of Molecular Excitons 1962 McGraw-Hill New York
60. L.L. Zhao, L. Jensen, and G.C. Schatz J. Am. Chem. Soc. 128 2006 2911