Multiscale quantum propagation using compact-support wavelets in space and time

Journal of Chemical Physics

Volumn 121, Issue 16, 2004, Pages 7647-7657

  Wang, Haixiang ^a   Acevedo, Ramiro ^a   Mollé, Heather ^a,b   Mackey, Jeffrey L ^a,c   Kinsey, James L ^a   Johnson, Bruce R ^a  

^a RICE UNIVERSITY   (United States)

^b UNIVERSITY OF IOWA   (United States)

^c MICRON TECHNOLOGY INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARTESIAN COORDINATES; CHEBYSHEV METHOD; QUANTUM PROPAGATION; TIME-DEPENDENT SCHRÖDINGER EQUATIONS (TDSE);

ALGORITHMS; BOUNDARY VALUE PROBLEMS; FUNCTIONS; HAMILTONIANS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; TIME DOMAIN ANALYSIS; VECTORS;

QUANTUM THEORY;

EID: 8344261678     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1793952     Document Type: Article

References (53)

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15. K. Cho, T. A. Arias, J. D. Joannopolous, and P. K. Lam, Phys. Rev. Lett. 71, 1808 (1993); L. Gagnon and J. M. Lina, J. Phys. A 27, 8207 (1994); K. Yamaguchi and T. Mukoyama, J. Phys. B 29, 4059 (1996); S. Wei and M. Y. Chou, Phys. Rev. Lett. 76, 2650 (1996); M. E. Brewster, G. I. Fann, and Z. Y. Yang, J. Math. Chem. 22, 117 (1997); P. Fischer and M. Defranceschi, SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. 35, 1 (1998); S. Goedecker, Wavelets and their Application for the Solution of Partial Differential Equations in Physics (Presses Polytechniques et Universitaires Romandes, Lausanne, Switzerland, 1998); D. K. Huffman, G. W. Wei, D. S. Zhang, and D. J. Kouri, Chem. Phys. Lett. 287, 119 (1998); G. W. Wei, S. C. Althorpe, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 108, 7065 (1998); G. Beylkin, J. M. Keiser, and L. Vozovoi, J. Comput. Phys. 147, 362 (1998); S. Goedecker and O. V. Ivanoc, Phys. Rev. B 59, 7270 (1999); T. A. Arias, Rev. Mod. Phys. 71, 267 (1999); S. Han, K. Cho, and J. Ihm, Phys. Rev. B 60, 1437 (1999); P. Fischer, Int. J. Quantum Chem. 77, 552 (2000); H.-J. Flad, W. Hackbush, D. Kolb, and R. Schneider, J. Chem. Phys. 116, 9641 (2002); H. Luo, D. Kolb, H.-J. Flad, W. Hackbush, and T. Koprucki, ibid. 117, 3625 (2002); A. E. Cho, J. D. Doll, and D. L. Freeman, ibid. 117, 5971 (2002); R. J. Harrison, G. I. Fann, T. Yanai, and G. Beylkin, Lect. Notes Comput. Sci. 2660, 103 (2003).
16. K. Cho, T. A. Arias, J. D. Joannopolous, and P. K. Lam, Phys. Rev. Lett. 71, 1808 (1993); L. Gagnon and J. M. Lina, J. Phys. A 27, 8207 (1994); K. Yamaguchi and T. Mukoyama, J. Phys. B 29, 4059 (1996); S. Wei and M. Y. Chou, Phys. Rev. Lett. 76, 2650 (1996); M. E. Brewster, G. I. Fann, and Z. Y. Yang, J. Math. Chem. 22, 117 (1997); P. Fischer and M. Defranceschi, SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. 35, 1 (1998); S. Goedecker, Wavelets and their Application for the Solution of Partial Differential Equations in Physics (Presses Polytechniques et Universitaires Romandes, Lausanne, Switzerland, 1998); D. K. Huffman, G. W. Wei, D. S. Zhang, and D. J. Kouri, Chem. Phys. Lett. 287, 119 (1998); G. W. Wei, S. C. Althorpe, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 108, 7065 (1998); G. Beylkin, J. M. Keiser, and L. Vozovoi, J. Comput. Phys. 147, 362 (1998); S. Goedecker and O. V. Ivanoc, Phys. Rev. B 59, 7270 (1999); T. A. Arias, Rev. Mod. Phys. 71, 267 (1999); S. Han, K. Cho, and J. Ihm, Phys. Rev. B 60, 1437 (1999); P. Fischer, Int. J. Quantum Chem. 77, 552 (2000); H.-J. Flad, W. Hackbush, D. Kolb, and R. Schneider, J. Chem. Phys. 116, 9641 (2002); H. Luo, D. Kolb, H.-J. Flad, W. Hackbush, and T. Koprucki, ibid. 117, 3625 (2002); A. E. Cho, J. D. Doll, and D. L. Freeman, ibid. 117, 5971 (2002); R. J. Harrison, G. I. Fann, T. Yanai, and G. Beylkin, Lect. Notes Comput. Sci. 2660, 103 (2003).
17. K. Cho, T. A. Arias, J. D. Joannopolous, and P. K. Lam, Phys. Rev. Lett. 71, 1808 (1993); L. Gagnon and J. M. Lina, J. Phys. A 27, 8207 (1994); K. Yamaguchi and T. Mukoyama, J. Phys. B 29, 4059 (1996); S. Wei and M. Y. Chou, Phys. Rev. Lett. 76, 2650 (1996); M. E. Brewster, G. I. Fann, and Z. Y. Yang, J. Math. Chem. 22, 117 (1997); P. Fischer and M. Defranceschi, SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. 35, 1 (1998); S. Goedecker, Wavelets and their Application for the Solution of Partial Differential Equations in Physics (Presses Polytechniques et Universitaires Romandes, Lausanne, Switzerland, 1998); D. K. Huffman, G. W. Wei, D. S. Zhang, and D. J. Kouri, Chem. Phys. Lett. 287, 119 (1998); G. W. Wei, S. C. Althorpe, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 108, 7065 (1998); G. Beylkin, J. M. Keiser, and L. Vozovoi, J. Comput. Phys. 147, 362 (1998); S. Goedecker and O. V. Ivanoc, Phys. Rev. B 59, 7270 (1999); T. A. Arias, Rev. Mod. Phys. 71, 267 (1999); S. Han, K. Cho, and J. Ihm, Phys. Rev. B 60, 1437 (1999); P. Fischer, Int. J. Quantum Chem. 77, 552 (2000); H.-J. Flad, W. Hackbush, D. Kolb, and R. Schneider, J. Chem. Phys. 116, 9641 (2002); H. Luo, D. Kolb, H.-J. Flad, W. Hackbush, and T. Koprucki, ibid. 117, 3625 (2002); A. E. Cho, J. D. Doll, and D. L. Freeman, ibid. 117, 5971 (2002); R. J. Harrison, G. I. Fann, T. Yanai, and G. Beylkin, Lect. Notes Comput. Sci. 2660, 103 (2003).
18. K. Cho, T. A. Arias, J. D. Joannopolous, and P. K. Lam, Phys. Rev. Lett. 71, 1808 (1993); L. Gagnon and J. M. Lina, J. Phys. A 27, 8207 (1994); K. Yamaguchi and T. Mukoyama, J. Phys. B 29, 4059 (1996); S. Wei and M. Y. Chou, Phys. Rev. Lett. 76, 2650 (1996); M. E. Brewster, G. I. Fann, and Z. Y. Yang, J. Math. Chem. 22, 117 (1997); P. Fischer and M. Defranceschi, SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. 35, 1 (1998); S. Goedecker, Wavelets and their Application for the Solution of Partial Differential Equations in Physics (Presses Polytechniques et Universitaires Romandes, Lausanne, Switzerland, 1998); D. K. Huffman, G. W. Wei, D. S. Zhang, and D. J. Kouri, Chem. Phys. Lett. 287, 119 (1998); G. W. Wei, S. C. Althorpe, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 108, 7065 (1998); G. Beylkin, J. M. Keiser, and L. Vozovoi, J. Comput. Phys. 147, 362 (1998); S. Goedecker and O. V. Ivanoc, Phys. Rev. B 59, 7270 (1999); T. A. Arias, Rev. Mod. Phys. 71, 267 (1999); S. Han, K. Cho, and J. Ihm, Phys. Rev. B 60, 1437 (1999); P. Fischer, Int. J. Quantum Chem. 77, 552 (2000); H.-J. Flad, W. Hackbush, D. Kolb, and R. Schneider, J. Chem. Phys. 116, 9641 (2002); H. Luo, D. Kolb, H.-J. Flad, W. Hackbush, and T. Koprucki, ibid. 117, 3625 (2002); A. E. Cho, J. D. Doll, and D. L. Freeman, ibid. 117, 5971 (2002); R. J. Harrison, G. I. Fann, T. Yanai, and G. Beylkin, Lect. Notes Comput. Sci. 2660, 103 (2003).
19. K. Cho, T. A. Arias, J. D. Joannopolous, and P. K. Lam, Phys. Rev. Lett. 71, 1808 (1993); L. Gagnon and J. M. Lina, J. Phys. A 27, 8207 (1994); K. Yamaguchi and T. Mukoyama, J. Phys. B 29, 4059 (1996); S. Wei and M. Y. Chou, Phys. Rev. Lett. 76, 2650 (1996); M. E. Brewster, G. I. Fann, and Z. Y. Yang, J. Math. Chem. 22, 117 (1997); P. Fischer and M. Defranceschi, SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. 35, 1 (1998); S. Goedecker, Wavelets and their Application for the Solution of Partial Differential Equations in Physics (Presses Polytechniques et Universitaires Romandes, Lausanne, Switzerland, 1998); D. K. Huffman, G. W. Wei, D. S. Zhang, and D. J. Kouri, Chem. Phys. Lett. 287, 119 (1998); G. W. Wei, S. C. Althorpe, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 108, 7065 (1998); G. Beylkin, J. M. Keiser, and L. Vozovoi, J. Comput. Phys. 147, 362 (1998); S. Goedecker and O. V. Ivanoc, Phys. Rev. B 59, 7270 (1999); T. A. Arias, Rev. Mod. Phys. 71, 267 (1999); S. Han, K. Cho, and J. Ihm, Phys. Rev. B 60, 1437 (1999); P. Fischer, Int. J. Quantum Chem. 77, 552 (2000); H.-J. Flad, W. Hackbush, D. Kolb, and R. Schneider, J. Chem. Phys. 116, 9641 (2002); H. Luo, D. Kolb, H.-J. Flad, W. Hackbush, and T. Koprucki, ibid. 117, 3625 (2002); A. E. Cho, J. D. Doll, and D. L. Freeman, ibid. 117, 5971 (2002); R. J. Harrison, G. I. Fann, T. Yanai, and G. Beylkin, Lect. Notes Comput. Sci. 2660, 103 (2003).
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