Propagation of initially excited states in time-dependent density-functional theory

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 85, Issue 5, 2012, Pages

  Elliott, Peter ^a   Maitra, Neepa T ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC APPROXIMATIONS; EXCHANGE-CORRELATION POTENTIAL; MODEL CALCULATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY;

EXCITED STATES;

EID: 84861642146     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.85.052510     Document Type: Article

References (51)

1. E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997 52, 997 (1984).
2. Fundamentals of Time-Dependent Density Functional Theory, edited by M. A. L. Marques, N. T. Maitra, F. Nogueira, E. K. U. Gross, and A. Rubio, Lecture Notes in Physics, Vol. 837 (Springer-Verlag, Berlin, 2012).
3. P. Hohenberg and W. Kohn, Phys. Rev. B PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, 864 (1964).
4. W. Kohn and L. J. Sham, Phys. Rev. 0031-899X 10.1103/PhysRev.140.A1133 140, A1133 (1965).
5. W. Kohn, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1253 71, 1253 (1999).
6. E. K. U. Gross and W. Kohn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2850 55, 2850 (1985);
7. E. K. U. Gross and W. Kohn, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.57.923.2 57, 923 (E) (1986).
8. J. F. Dobson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.73. 2244 73, 2244 (1994).
9. G. Vignale and W. Kohn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.2037 77, 2037 (1996).
10. J. F. Dobson, M. J. Bünner, and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.1905 79, 1905 (1997).
11. G. Vignale, C. A. Ullrich, and S. Conti, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.4878 79, 4878 (1997).
12. I. V. Tokatly and O. Pankratov, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.67.201103 67, 201103 (2003).
13. Y. Kurzweil and R. Baer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1802793 121, 8731 (2004).
14. H. O. Wijewardane and C. A. Ullrich, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.056404 100, 056404 (2008). (Pubitemid 351230682)
15. I. V. Tokatly, Fundamentals of Time-Dependent Density Functional Theory (Ref.).
16. N. T. Maitra, F. Zhang, R. J. Cave, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1651060 120, 5932 (2004).
17. M. Gatti, V. Olevano, L. Reining, and I. V. Tokatly, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.057401 99, 057401 (2007). (Pubitemid 47210242)
18. E. Penka Fowe and A. D. Bandrauk, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.84.035402 84, 035402 (2011).
19. E. Tapavicza, I. Tavernelli, U. Rothlisberger, C. Filippi, and M. E. Casida, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2978380 129, 124108 (2008).
20. J. Gavnholt, A. Rubio, T. Olsen, K. S. Thygesen, and J. Schiøtz, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.195405 79, 195405 (2009).
21. I. DAmico and G. Vignale, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.7876 59, 7876 (1999).
22. P. Hessler, N. T. Maitra, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1479349 117, 72 (2002). (Pubitemid 34783211)
23. N. T. Maitra and K. Burke, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(02)00586-9 359, 237 (2002).
24. C. A. Ullrich, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2406069 125, 234108 (2006). (Pubitemid 46013637)
25. J. I. Fuks, N. Helbig, I. V. Tokatly, and A. Rubio, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.075107 84, 075107 (2011).
26. M. Thiele, E. K. U. Gross, and S. Kummel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.153004 100, 153004 (2008). (Pubitemid 351570775)
27. R. Baer, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/j.theochem. 2009.04.018 914, 19 (2009).
28. N. T. Maitra and K. Burke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.63.042501 63, 042501 (2001); (Pubitemid 33727782)
29. N. T. Maitra and K. Burke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.64. 039901 64, 039901 (E) (2001).
30. N. T. Maitra, K. Burke, and C. Woodward, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.023002 89, 023002 (2002).
31. R. van Leeuwen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82. 3863 82, 3863 (1999).
32. I. Dreissigacker and M. Lein, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2011.02.009 391, 143 (2011).
33. J. Javanainen, J. H. Eberly, and Q. Su, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3430 38, 3430 (1988);
34. W.-C. Liu, J. H. Eberly, S. L. Haan, and R. Grobe, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.83.520 83, 520 (1999);
35. D. M. Villeneuve, M. Y. Ivanov, and P. B. Corkum, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.54.736 54, 736 (1996);
36. A. D. Bandrauk and N. H. Shon, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.66.031401 66, 031401 (R) (2002);
37. M. Lein, E. K. U. Gross, and V. Engel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.4707 85, 4707 (2000). (Pubitemid 32070402)
38. A. Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, and A. Rubio, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200642067 243, 2465 (2006). (Pubitemid 44368981)
39. R. Gaudoin and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.173001 93, 173001 (2004).
40. I. Tavernelli, U. F. Röhrig, and U. Rothlisberger, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970512331339378 103, 963 (2005). (Pubitemid 41673136)
41. K. Peirs, D. Van Neck, and M. Waroquier, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.67.012505 67, 012505 (2003).
42. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.53.3764 53, 3764 (1996).
43. S. Kümmel, Fundamentals of Time-Dependent Density Functional Theory (Ref.).
44. A. Görling and M. Levy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473369 106, 2675 (1997).
45. L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer, J. Chem. Theory Comput. 1549-9618 10.1021/ct2009363 8, 1515 (2012).
46. C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.163001 95, 163001 (2005). (Pubitemid 41777420)
47. E. Tapavicza, I. Tavernelli, and U. Rothlisberger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.023001 98, 023001 (2007). (Pubitemid 46135203)
48. N. T. Maitra, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2210471 125, 014110 (2006). (Pubitemid 44025481)
49. D. G. Tempel, T. J. Martínez, and N. T. Maitra, J. Chem. Theory Comput. 1549-9618 10.1021/ct800535c 5, 770 (2009).
50. M. E. Casida, F. Gutierrez, J. Guan, F.-X. Gadea, D. Salahub, and J-P. Daudey, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1313558 113, 7062 (2000). (Pubitemid 32021203)
51. J. I. Fuks, A. Rubio, and N. T. Maitra, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.83.042501 83, 042501 (2011).