Efficient computation of adiabatic electronic populations in multi-mode vibronic systems: Theory, implementation, and application

Journal of Chemical Physics

Volumn 137, Issue 11, 2012, Pages

  Nikoobakht, Behnam ^a   Köppel, Horst ^a   Gindensperger, Etienne ^b   Cederbaum, Lorenz S ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

^b UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

[No Author keywords available]

Indexed keywords

WAVE FUNCTIONS;

APPROXIMATION SCHEME; BATH MODES; EFFICIENT COMPUTATION; MULTIMODES; ORDERS OF MAGNITUDE; PYRAZINES; TIME-DEPENDENT WAVE FUNCTION; VIBRONIC COUPLING;

COMPUTATION THEORY;

EID: 84866888542     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4753966     Document Type: Article

References (34)

1. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984). 10.1002/9780470142813.ch2
2. Conical Intersections Theory, Computation and Experiment, edited by, W. Domcke, D. R. Yarkony, and, H. Köppel, (World Scientific, Singapore, 2011).
3. The Jahn-Teller Effect: Fundamentals and Implications for Physics and Chemistry, edited by, H. Köppel, D. R. Yarkony, and, H. Barentzen, (Springer, Heidelberg, 2009).
4. W. Domcke and D. R. Yarkony, Annu. Rev. Phys. Chem. 63, 325 (2012). 10.1146/annurev-physchem-032210-103522
5. G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 109, 3518 (1998). 10.1063/1.476947
6. L. S. Cederbaum, E. Gindensperger, and I. Burghardt, Phys. Rev. Lett. 94, 113003 (2005). 10.1103/PhysRevLett.94.113003
7. E. Gindensperger, I. Burghardt, and L. S. Cederbaum, J. Chem. Phys. 124, 144103 (2006). 10.1063/1.2183304
8. I. Burghardt, Conical Intersections Coupled to an Environment, Chap. 7 from Ref..
9. H. Tamura, E. Bittner, and I. Burghardt, J. Chem. Phys. 127, 034706 (2007). 10.1063/1.2748050
10. K. H. Hughes, C. D. Christ, and I. Burghardt, J. Chem. Phys. 131, 024109 (2009). 10.1063/1.3159671
11. K. H. Hughes, C. D. Christ, and I. Burghardt, J. Chem. Phys. 131, 124108 (2009). 10.1063/1.3226343
12. R. Martinazzo, K. H. Hughes, F. Martelli, and I. Burghardt, Chem. Phys. 337, 21 (2010). 10.1016/j.chemphys.2010.08.010
13. E. Haller, L. S. Cederbaum, and W. Domcke, Mol. Phys. 41, 1291 (1980). 10.1080/00268978000103551
14. I. Burghardt, E. Gindensperger, and L. S. Cederbaum, Mol. Phys. 104, 1081 (2006). 10.1080/00268970500417887
15. E. Gindensperger, H. Köppel, and L. S. Cederbaum, J. Chem. Phys. 126, 034106 (2007). 10.1063/1.2426342
16. M. Basler, E. Gindensperger, H.-D. Meyer, and L. S. Cederbaum, Chem. Phys. 347, 78 (2008). 10.1016/j.chemphys.2007.09.047
17. B. Nikoobakht, H. Köppel, E. Gindensperger, and L. S. Cederbaum, J. Chem. Phys. 135, 174110 (2011). 10.1063/1.3656686
18. E. Gindensperger and L. S. Cederbaum, J. Chem. Phys. 127, 124107 (2007). 10.1063/1.2778682
19. M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000); 10.1016/S0370-1573(99)00047-2
20. M. H. Beck, The Heidelberg plbibsc-mctdh package, version 8.4.6, 2011, see http://www.pci.uni-heidelberg.de/tc/usr/mctdh/doc/index.html.
21. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990). 10.1016/0009-2614(90)87014-I
22. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992). 10.1063/1.463007
23. M. R. Brill, F. Gatti, D. Lauvergnat, and H.-D. Meyer, Chem. Phys. 338, 186 (2007). 10.1016/j.chemphys.2007.04.002
24. S. Krempl, M. Winterstetter, H. Plöhn, and W. Domcke, J. Chem. Phys. 100, 926 (1994). 10.1063/1.467253
25. C. Woywood, W. Domcke, L. Sobolewski, and H.-J. Werner, J. Chem. Phys. 100, 1400 (1994). 10.1063/1.466618
26. G. Stock, C. Woywood, W. Domcke, T. Swinney, and B. S. Hudson, J. Chem. Phys. 103, 6851 (1995). 10.1063/1.470689
27. L. Seidner, G. Stock, A. L. Sobolewski, and W. Domcke, J. Chem. Phys. 96, 5298 (1992). 10.1063/1.462715
28. G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 105, 4412 (1996). 10.1063/1.472327
29. E. Gindensperger, I. Burghardt, and L. S. Cederbaum, J. Chem. Phys. 124, 144104 (2006). 10.1063/1.2183305
30. H.-D. Meyer, J. Phys.: Conf. Ser. 4, 66 (2005). 10.1088/1742-6596/4/1/009
31. C. Cattarius, G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 115, 2088 (2001). 10.1063/1.1384872
32. U. Manthe and H. Köppel, J. Chem. Phys. 93, 345 (1990). 10.1063/1.459606
33. U. Manthe and H. Köppel, J. Chem. Phys. 93, 1658 (1990). 10.1063/1.459094
34. H. Köppel and B. Schubert, Mol. Phys. 104, 1069 (2006). 10.1080/00268970500417937