Full S matrix calculation via a single real-symmetric Lanczos recursion: The Lanczos artificial boundary inhomogeneity method

Journal of Chemical Physics

Volumn 120, Issue 3, 2004, Pages 1161-1163

  Zhang, Hong ^a   Smith, Sean C ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; BOUNDARY CONDITIONS; HAMILTONIANS; HYDROGEN; ITERATIVE METHODS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; NONLINEAR EQUATIONS; PROBABILITY; QUANTUM THEORY; REACTION KINETICS;

CHEMICAL REACTION DYNAMICS; EXTERIOR DAMPING OPERATORS; LANCZOS ARTIFICIAL BOUNDARY INHOMOGENEITY METHOD; MATRIX CALCULATION; REAL DAMPING OPERATOR; S MATRIX ELEMENTS; SINGLE REAL SYMMETRIC LANCZOS RECURSION;

CHEMICAL REACTIONS;

EID: 1142279658     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1640614     Document Type: Article

References (19)

1. R. Kosloff, Annu. Rev. Phys. Chem. 45, 145 (1994).
2. D. J. Kouri, M. Arnold, and D. K. Hoffman, Chem. Phys. Lett. 203, 166 (1993).
3. V. A. Mandelshtam, J. Chem. Phys. 108, 9999 (1998)
4. S. Li, G. Li, and H. Guo, ibid. 115, 9637 (2001).
5. D. Reignier and S. C. Smith, Chem. Phys. Lett. 366, 390 (2002).
6. H. Zhang, D. Reignier, and S. C. Smith, J. Theor. Comput. Chem. (to be published).
7. J. K. Cullum and R. A. Willoughby, Lanczos algorithms for large symmetric eigenvalue computations (Birkhauser, Boston, 1985).
8. N. Moiseyev, P. R. Certain, and F. Weinhold, Mol. Phys. 36, 1613 (1978).
9. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 103, 2903 (1995)
10. S. K. Gray and G. G. Balint-Kurti, J. Chem. Phys. 108, 950 (1998)
11. R. Chen and H. Guo, ibid. 105, 3569 (1996).
12. H. W. Jang and J. C. Light, J. Chem. Phys. 102, 3262 (1995).
13. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950).
14. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes (Cambridge University Press, Cambridge, 1992).
15. H. Zhang and S. C. Smith, Phys. Chem. Chem. Phys. 3, 2282 (2001)
16. H. Zhang and S. C. Smith, J. Chem. Phys. 115, 5751 (2001).
17. D. G. Truhlar and C. J. Horowitz, J. Chem. Phys. 71, 1514 (1979).
18. S. Li, G. Li, and H. Guo, J. Chem. Phys. 115, 9637 (2001)
19. H. W. Jang and J. C. Light, Chem. Phys. Lett. 242, 62 (1995).