Efficiently computing bound-state spectra: A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalization methods

Journal of Chemical Physics

Volumn 114, Issue 5, 2001, Pages 2036-2046

  Beck, M H ^a   Meyer, H D ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CARBON DIOXIDE; FUNCTIONS; MATRIX ALGEBRA; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS;

FILTER DIAGONALIZATION METHOD; LANCZOS ALGORITHMS; MULTICONFIGURATION TIME DEPENDENT HARTREE (MCTDH) SCHEME;

QUANTUM THEORY;

EID: 0034817906     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1334618     Document Type: Article

References (50)

1. D. Neuhauser, J. Chcm. Phys. 93, 2611 (1990).
2. M. R. Wall and D. Neuhauser, J. Chem. Phys. 102, 8011 (1995).
3. R. Chen and H. Guo, J. Chem. Phys. 105, 1311 (1996).
4. G.-J. Kroes, M. R. Wall, J. W. Pang, and D. Neuhauser, J. Chem. Phys. 106, 1800 (1997).
5. E. Narevicius, D. Neuhauser, H. J. Korsch, and N. Moiseyev, Chem. Phys. Lett. 276, 250 (1997).
6. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 106, 5085 (1997).
7. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 107, 6756 (1997).
8. H.-G. Yu and S. C. Smith, Chem. Phys. Lett. 283, 69 (1998).
9. R. Chen and H. Guo, Phys. Rev. E 57, 7288 (1998).
10. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 108, 9970 (1998).
11. V. A. Mandelshtam, J. Chem. Phys. 108, 9999 (1998).
12. J. Chen and V. A. Mandelshtam, J. Chem. Phys. 112, 4429 (2000).
13. R. Santra, J. Breidbach, J. Zobeley, and L. S. Cederbaum, J. Chem. Phys. 112, 9243 (2000).
14. H.-D. Meyer, U. Manthe, and L: S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990).
15. H.-D. Meyer, in The Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, 1998), Vol. 5, pp 3011-3018.
16. M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).
17. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992).
18. A. D. Hammerich, U. Manthe, R. Kosloff, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 101, 5623 (1994).
19. F. Matzkies and U. Manthe, J. Chem. Phys. 108, 4828 (1998).
20. A. Jäckle, M.-C. Heitz, and H.-D. Meyer, J. Chem. Phys. 110, 241 (1999).
21. J.-Y. Fang and H. Guo, Chem. Phys. Lett. 235, 341 (1995).
22. A. P. J. Jansen and H. Burghgraef, Surf. Sci. 344, 149 (1995).
23. R. Milot and A. P. J. Jansen, J. Chem. Phys. 109, 1966 (1998).
24. G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 109, 3518 (1998).
25. A. Raab, G. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 110, 936 (1999).
26. A. Raab and H.-D. Meyer, J. Chem. Phys. 112, 10718 (2000).
27. J. Zuniga, M. Alacid, A. Bastida, F. J. Carvajal, and A. Requena, J. Mol. Spectrosc. 195, 137 (1999).
28. C. Lanczos, J. Res. Natl. Bur. Stand. 45/255 (1950).
29. B. N. Parlett, The Symmetric Eigenvalue Problem (Prentice-Hall, Englewood Cliffs, NJ, 1980).
30. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations (Birkhäuser, Boston, 1985), Vol. 1.
31. U. Manthe and F. Matzkies, Chem. Phys. Lett. 252, 71 (1996).
32. D.O. Harris, G. G. Engerholm, and G. W. Gwinn, J. Chem. Phys. 43, 1515 (1965).
33. A. S. Dickinson and P. R. Certain, J, Chem. Phys. 49, 4209 (1968)
34. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
35. J. C. Light,' in Time-Dependent Quantum Molecular Dynamics, edited by J. Broeckhove'and LULathouwers (Plenum, New York, 1992), pp. 185-199.
36. M. H. Beck and H.-D. Meyer, Z. Phys. D: At., Mol. Clusters 42, 113 (1997).
37. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).
38. J. Frenkel, Wave Mechanics (Clarendon, Oxford, 1934).
39. M. H. Beck and H.-D. Meyer, J. Chem. Phys. 109, 3730 (1998).
40. G. Dahlquist and A. Björck, Numerical Methods (Prentice-Hall, Engle-wood Cliffs, NJ, 1974).
41. U. Manthe, PhD. thesis, Universität Heidelberg, 1991.
42. V. Engel, Chem. Phys. Left.'189, 76:(1992).
43. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem.'Phys. 97, 9062 (1992).
44. R. B. Morgan, Linear Algebr. Appl. 154-156, 289 (1991).
45. S. Carter and N. C. Handy ; Mol. Phys. 57, 175 (1986).
46. A. Chedin, J. Mol. Spectrosc. 76, :430 (1979).
47. P.-N. Roy and ,T.'Carrington, Jr., J. Chem. Phys. 103, 5600 (1995).
48. S. Skokov, J. Qi, J. M. Bowman, C.-Y. Yang, S. K. Gray, K. A. Peterson, and V. A. Mandelshtam, J. Chem. Phys. 109, 10273 (1998).
49. S.-W. Huang arid T. Carrington, Jr., Chem. Phys. Lett. 312, 311 (1999).
50. D. A. McCormack, G.-J. Kroes, and D. Neuhauser, J. Chem. Phys. 109, 5177(1998).