Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: Absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics

Journal of Chemical Physics

Volumn 135, Issue 24, 2011, Pages

  Min, Seung Kyu ^a   Cho, Yeonchoo ^a   Kim, Kwang S ^a  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION PEAKS; DENSITY DIFFERENCE; EHRENFEST; ELECTRON DYNAMICS; ELECTRONIC SPECTRUM; ETHYLENE MOLECULES; EXCITATION BANDS; EXTERNAL FIELDS; FOURTH-ORDER; HYDROGEN MOLECULE; LINEAR ABSORPTION SPECTRA; NUMERICAL ERRORS; PLANE WAVE; POTENTIAL ENERGY CURVES; PRESENCE-ABSENCE; THIRD-ORDER; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME EVOLUTIONS; VIBRATIONAL EFFECTS;

ABSORPTION SPECTRA; DYNAMICS; ELECTRONS; ERRORS; ETHYLENE; EXCITED STATES; FOURIER TRANSFORMS; HYDROGEN; MOLECULES; POTENTIAL ENERGY;

DENSITY FUNCTIONAL THEORY;

ALGORITHM; ARTICLE; ELECTRON; QUANTUM THEORY; SPECTROSCOPY;

ALGORITHMS; ELECTRONS; QUANTUM THEORY; SPECTRUM ANALYSIS;

EID: 84855296909     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3671952     Document Type: Article

References (50)

1. M. van Schilfgaarde, T. Kotani, and S. Faleev, Phys. Rev. Lett. 96, 226402 (2006). 10.1103/PhysRevLett.96.226402 (Pubitemid 43839566)
2. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). 10.1103/RevModPhys.74.601
3. E. K. U. Gross and W. Kohn, Phys. Rev. Lett. 55, 2850 (1985). 10.1103/PhysRevLett.55.2850
4. M. E. Casida, in Recent Advances in Density Functional Methods, Edited by, D. P. Chong, (World Scientic, Singapore, 1995), Vol. 1.
5. M. K. Nazeeruddin, F. de Argelis, S. Fantacci, A. Selloni, G. Viscardi, P. Liska, S. Ito, B. Takeru, and M. Grätzel, J. Am. Chem. Soc. 127, 16835 (2005). 10.1021/ja052467l (Pubitemid 41772844)
6. M. Kolaski, H. M. Lee, C. Pak, and K. S. Kim, J. Am. Chem. Soc. 130, 103 (2008). 10.1021/ja072427c
7. D. Majumdar, J. Kim, and K. S. Kim, J. Chem. Phys. 112, 101 (2000). 10.1063/1.480565
8. D. Majumdar, H. M. Lee, J. Kim, and K. S. Kim, J. Chem. Phys. 111, 5866 (1999). 10.1063/1.479881
9. N. T. Maitra, J. Chem. Phys. 122, 234104 (2005). 10.1063/1.1924599 (Pubitemid 41100392)
10. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007 (2004). 10.1021/ja039556n (Pubitemid 38391893)
11. O. Gritsenko and E. J. Baerends, J. Chem. Phys. 121, 655 (2004). 10.1063/1.1759320
12. K. Yabana, T. Nakatsukasa, J.-I. Iwata, and G. F. Bertsch, Phys. Status Solidi B 243, 1121 (2006). 10.1002/pssb.200642005 (Pubitemid 43633045)
13. K. Yabana and G. F. Bertsch, Phys. Rev. B 54, 4484 (1996). 10.1103/PhysRevB.54.4484
14. 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 243, 2465 (2006). 10.1002/pssb.200642067 (Pubitemid 44368981)
15. M. A. L. Marques, X. Lopez, D. Varsano, A. Castro, and A. Rubio, Phys. Rev. Lett. 90, 258101 (2003). 10.1103/PhysRevLett.90.258101
16. O. Sugino and Y. Miyamoto, Phys. Rev. B 59, 2579 (1999). 10.1103/PhysRevB.59.2579
17. O. Sugino and Y. Miyamoto, Phys. Rev. B 66, 089901 (2002). 10.1103/PhysRevB.66.089901
18. H. Zhang and Y. Miyamoto, Appl. Phys. Lett. 95, 053109 (2009). 10.1063/1.3196317
19. Y. Miyamoto, H. Zhang, and A. Rubio, Phys. Rev. Lett. 105, 248301 (2010). 10.1103/PhysRevLett.105.248301
20. T. Kunert, F. Grossmann, and R. Schmidt, Phys. Rev. A 72, 023422 (2005). 10.1103/PhysRevA.72.023422 (Pubitemid 41493242)
21. H. Chen, J. McMahon, M. A. Ratner, and G. C. Schatz, J. Phys. Chem. C 114, 14384 (2010). 10.1021/jp1043392
22. K. Lopata and N. Govind, J. Chem. Theory Comput. 7, 1344 (2011). 10.1021/ct200137z
23. T. Akama and H. Nakai, J. Chem. Phys. 132, 054104 (2010). 10.1063/1.3300127
24. X. Li, S. M. Smith, A. N. Markevitch, D. A. Romanov, R. J. Levis, and H. B. Schlegel, Phys. Chem. Chem. Phys. 7, 233 (2005). 10.1039/b415849k (Pubitemid 40159885)
25. S. Meng and E. Kaxiras, J. Chem. Phys. 129, 054110 (2008). 10.1063/1.2960628
26. W. Stier and O. V. Prezhdo, J. Phys. Chem. B 106, 8047 (2002). 10.1021/jp014267b (Pubitemid 35382909)
27. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984). 10.1103/PhysRevLett.52.997
28. M. Drescher, M. Hentschel, R. Kienberger, M. Uiberacker, V. Yakovlev, A. Scrinzi, Th. Westerwalbesloh, U. Kleinberg, U. Heinzmann, and F. Krausz, Nature (London) 419, 803 (2002). 10.1038/nature01143 (Pubitemid 35238560)
29. S. Baker, J. S. Robinson, C. A. Haworth, H. Teng, R. A. Smith, C. C. Chiril, M. Lein, J. W. G. Tisch, and J. P. Marangos, Science 312, 424 (2006). 10.1126/science.1123904
30. F. Krausz and M. Ivanov, Rev. Mod. Phys. 81, 163 (2009). 10.1103/RevModPhys.81.163
31. M. Ben-Nun, J. Quenneville, and T. J. Martinez, J. Phys. Chem. A 104, 5161 (2000). 10.1021/jp994174i
32. M. Ben-Nun and T. J. Martinez, J. Chem. Phys. 108, 7244 (1998). 10.1063/1.476142
33. J. C. Tully, J. Chem. Phys. 93, 1061 (1990). 10.1063/1.459170
34. Y. Miyamoto and H. Zhang, Phys. Rev. B 77, 165123 (2008). 10.1103/PhysRevB.77.165123
35. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
36. T. Prosen and I. Piorn, J. Phys. A 39, 5957 (2006). 10.1088/0305-4470/39/ 20/021 (Pubitemid 43684564)
37. M. Suzuki and T. Yamauchi, J. Math. Phys. 34, 4892 (1993). 10.1063/1.530330
38. A. P. Horsfield, D. R. Bowler, and A. J. Fisher, J. Phys.: Condens. Matter 16, L65 (2004). 10.1088/0953-8984/16/7/L03
39. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
40. A. Castro, M. A. L. Marques, and A. Rubio, J. Chem. Phys. 121, 3425 (2004). 10.1063/1.1774980
41. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
42. N. Troullier and J. L. Martins, Solid State Commun. 74, 613 (1990). 10.1016/0038-1098(90)90686-6
43. A. Marini, C. Hogan, M. Gruning, and D. Varsano, Comput. Phys. Commun. 180, 1392 (2009). 10.1016/j.cpc.2009.02.003
44. A. J. Merer and R. S. Mulliken, Chem. Rev. 69, 639 (1969). 10.1021/cr60261a003
45. K. K. Baeck and T. J. Martinez, Chem. Phys. Lett. 375, 299 (2003). 10.1016/S0009-2614(03)00847-9 (Pubitemid 36776851)
46. M. Ben-Nun and T. J. Martinez, J. Phys. Chem. A 103, 10517 (1999). 10.1021/jp992197r
47. M. Ben-Nun and T. J. Martinez, Chem. Phys. 259, 237 (2000). 10.1016/S0301-0104(00)00194-4
48. N. T. Maitra, K. Burke, and C. Woodward, Phys. Rev. Lett. 89, 023002 (2002). 10.1103/PhysRevLett.89.023002
49. B. G. Levine, C. Ko, J. Quenneville, and T. J. Martinez, Mol. Phys. 104, 1039 (2006). 10.1080/00268970500417762
50. D. M. P. Holland, D. A. Shaw, M. A. Hayes, L. G. Shpinkova, E. E. Rennie, L. Karlsson, P. Baltzer, and B. Wannberg, Chem. Phys. 219, 91 (1997). 10.1016/S0301-0104(97)00090-6 (Pubitemid 127079217)