Quantum wave packet ab initio molecular dynamics: An approach to study quantum dynamics in large systems

Journal of Chemical Physics

Volumn 122, Issue 11, 2005, Pages

  Iyengar, Srinivasan S ^a   Jakowski, Jacek ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DEGREES OF FREEDOM (MECHANICS); ELECTRONS; PROTONS; QUANTUM THEORY; SAMPLING;

BORN-OPPENHEIMER DYNAMICS; PROTON TRANSFER SYSTEMS; QUANTUM DYNAMICS; QUANTUM WAVE PACKETS;

MOLECULAR DYNAMICS;

EID: 18644369146     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1871876     Document Type: Article

References (127)

1. Dynamics of Molecules and Chemical Reactions, edited by, R. E. Wyatt, and, J. Z. H. Zhang, (Dekker, New York, 1996).
2. Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. J. Berne, G. Ciccotti, and, D. F. Coker, (World Scientific, Singapore, 1997).
3. G. C. Schatz and A. Kupperman, J. Chem. Phys. 65, 4642 (1976).
4. J. B. Delos, Rev. Mod. Phys. 53, 287 (1981).
5. M. D. Feit and J. A. Fleck, J. Chem. Phys. 78, 301 (1982).
6. R. Kosloff, Annu. Rev. Phys. Chem. 45, 145 (1994).
7. C. Leforestier, R. H. Bisseling, C. Cerjan, M. D. Feit, R. Freisner, A. Guldberg, A. Hammerich, D. Jolicard, W. Karrlein, H. D. Meyer, J. Comput. Phys. 94, 59 (1991).
8. P. DeVries, NATO ASI Ser., Ser. B 171, 113 (1988).
9. H. W. Jang and J. C. Light, J. Chem. Phys. 102, 3262 (1995).
10. S. C. Althorpe and D. C. Clary, Annu. Rev. Phys. Chem. 54, 493 (2003).
11. Y. Huang, S. S. Iyengar, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 105, 927 (1996).
12. W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 79, 4889 (1983).
13. N. Makri, Comput. Phys. Commun. 63, 389 (1991).
14. J. Cao and G. A. Voth, J. Chem. Phys. 100, 5093 (1994).
15. J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 (1994).
16. J. Cao and G. A. Voth, J. Chem. Phys. 101, 6168 (1994).
17. S. Jang and G. A. Voth, J. Chem. Phys. 111, 2357 (1999).
18. S. Jang and G. A. Voth, J. Chem. Phys. 111, 2371 (1999).
19. M. D. Feit and J. A. Fleck, J. Chem. Phys. 79, 301 (1983).
20. M. D. Feit and J. A. Fleck, J. Chem. Phys. 80, 2578 (1984).
21. D. Kosloff and R. Kosloff, J. Comput. Phys. 52, 35 (1983).
22. D. Kosloff and R. Kosloff, J. Chem. Phys. 79, 1823 (1983).
23. H. Tal-Ezer and R. Kosloff, J. Chem. Phys. 81, 3967 (1984).
24. B. Hartke, R. Kosloff, and S. Ruhman, Chem. Phys. Lett. 158, 223 (1986).
25. S. S. Iyengar, D. J. Kouri, and D. K. Hoffman, Theor. Chem. Acc. 104, 471 (2000).
26. J. V. Lill, G. A. Parker, and J. C. Light, Chem. Phys. Lett. 89, 483 (1982).
27. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
28. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
29. Y. Huang, D. J. Kouri, M. Arnold, I. Thomas L. Marchioro, and D. K. Hoffman, Comput. Phys. Commun. 80, 1 (1994).
30. I. S. Y. Wang and M. Karplus, J. Am. Chem. Soc. 95, 8160 (1973).
31. C. Leforestier, J. Chem. Phys. 68, 4406 (1978).
32. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
33. K. Bolton, W. L. Hase, and G. H. Peslherbe, Modern Methods for Multidimensional Dynamics Computation in Chemistry (World Scientific, Singapore, 1998), p. 143.
34. H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2001).
35. E. Deumens, A. Diz, R. Longo, and Y. Öhrn, Rev. Mod. Phys. 66, 917 (1994).
36. M. D. Hack and D. G. Truhlar, J. Phys. Chem. A 104, 7917 (2000).
37. W. H. Miller, J. Phys. Chem. A 105, 2942 (2001).
38. E. J. Heller, J. Chem. Phys. 62, 1544 (1975).
39. G. A. Fiete and E. J. Heller, Phys. Rev. A 68, 022112 (2003).
40. S. Hammes-Schiffer and J. Tully, J. Chem. Phys. 101, 4657 (1994).
41. T. J. Martinez, M. Ben-Nun, and G. Ashkenazi, J. Chem. Phys. 104, 2847 (1996).
42. D. A. Micha, J. Phys. Chem. A 103, 7562 (1999).
43. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
44. D. Marx and J. Hutter, Modern Methods and Algorithms of Quantum Chemistry (John von-Neumann Institute for Computing, Julich, 2000), Vol. 1, pp. 301-449.
45. H. B. Schlegel, J. Comput. Chem. 24, 1514 (2003).
46. D. K. Remler and P. A. Madden, Mol. Phys. 70, 921 (1990).
47. M. Pavese, D. R. Berard, and G. A. Voth, Chem. Phys. Lett. 300, 93 (1999).
48. M. E. Tuckerman and D. Marx, Phys. Rev. Lett. 86, 4946 (2001).
49. B. Chen, I. Ivanov, M. L. Klein, and M. Parrinello, Phys. Rev. Lett. 91, 215503 (2003).
50. S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 115, 10291 (2001).
51. D. K. Hoffman, N. Nayar, O. A. Sharafeddin, and D. J. Kouri, J. Phys. Chem. 95, 8299 (1991).
52. D. K. Hoffman and D. J. Kouri, J. Phys. Chem. 96, 9631 (1992).
53. D. J. Kouri, Y. Huang, and D. K. Hoffman, Phys. Rev. Lett. 75, 49 (1995).
54. T. L. Marchioro II, M. Arnold, D. K. Hoffman, W. Zhu, Y. H. Huang, and D. J. Kouri, Phys. Rev. E 50, 2320, (1994).
55. D. K. Hoffman, M. Arnold, and D. J. Kouri, J. Phys. Chem. 96, 6539 (1992).
56. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
57. G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999).
58. C. A. White and M. Head-Gordon, J. Chem. Phys. 101, 6593 (1994).
59. R. G. Newton, Scattering Theory of Waves and Particles (Springer, New York, 1982).
60. S. S. Iyengar, D. J. Kouri, and D. K. Hoffman, Theor. Chem. Acc. 104, 471 (2000).
61. H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 117, 8694 (2002).
62. S. S. Iyengar, H. B. Schlegel, G. A. Voth, J. M. Millam, G. E. Scuseria, and M. J. Frisch, Isr. J. Chem. 42, 191 (2002).
63. S. S. Iyengar, H. B. Schlegel, and G. A. Voth, J. Phys. Chem. A 107, 7269 (2003).
64. N. Rega, S. S. Iyengar, G. A. Voth, H. B. Schlegel, T. Vreven, and M. J. Frisch, J. Phys. Chem. B 108, 4210 (2004).
65. S. S. Iyengar and M. J. Frisch, J. Chem. Phys. 121, 5061 (2004).
66. C. Costentin and J.-M. Saveant, J. Am. Chem. Soc. 126, 14787 (2004).
67. P. A. M. Dirac, The Principles of Quantum Mechanics, The International series of monographs on Physics vol. 27, 4th ed. (Oxford University Press, New York, 1958).
68. R. B. Gerber, V. Buch, and M. A. Ratner, J. Chem. Phys. 77, 3022 (1982).
69. R. H. Bisseling, R. Kosloff, R. B. Gerber, M. A. Ratner, L. Gibson, and C. Cerjan, J. Chem. Phys. 87, 2760 (1987).
70. J. C. Tully, Faraday Discuss. 110, 407 (1998).
71. J. J. Sakurai, Modern Quantum Mechanics (Addison-Wesley, Reading, MA, 1994).
72. E. Madelung, Z. Phys. 40, 322 (1926).
73. L. de Broglie, An Introduction to the Study of Wave Mechanics (Dutton, Inc., New York, 1930).
74. L. de Broglie, Compt. Rend. 183, 447 (1926).
75. L. de Broglie, Compt. Rend. 184, 273 (1927).
76. L. de Broglie, Compt. Rend. 185, 380 (1927).
77. D. Bohm, Phys. Rev. 85, 166 (1952).
78. Bohmian Mechanics: An Appraisal, edited by, J. T. Cushing, A. Fine, and, S. Goldstein, (Kluwer, Boston, 1996).
79. P. R. Holland, The Quantum Theory of Motion (Cambridge, University Press New York, 1993).
80. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
81. M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).
82. J. Frenkel, Wave Mechanics (Oxford University Press, Oxford, 1934).
83. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
84. A. D. Becke, J. Chem. Phys. 38, 3098 (1988).
85. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
86. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).
87. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
88. G. H. Golub and C. F. van Loan, Matrix Computations (The Johns Hopkins University Press, Baltimore, 1996).
89. M. F. Trotter, Proc. Am. Math. Soc. 10, 545 (1959).
90. D. Neuhauser, J. Chem. Phys. 95, 4927 (1991).
91. G. Arfken, Mathematical Methods for Physicists (Academic, New York, 1985).
92. R. C. Mowrey and D. J. Kouri, J. Chem. Phys. 84, 6466 (1986).
93. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
94. L. S. Schulman, Techniques and Applications of Path Integration (Wiley, New York, 1986).
95. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981).
96. B. J. Berne and D. Thirumalai, Annu. Rev. Phys. Chem. 37, 401 (1986).
97. D. K. Hoffman, T. L. Marchioro, M. Arnold, Y. H. Huang, W. Zhu, and D. J. Kouri, J. Math. Chem. 20, 117 (1996).
98. D. K. Hoffman, G. W. Wei, D. S. Zhang, and D. J. Kouri, Phys. Rev. E 57, 6152 (1998).
99. D. K. Hoffman, G. W. Wei, and D. J. Kouri, J. Math. Chem. 25, 235 (1999).
100. S. S. Iyengar, G. A. Parker, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 110, 10283 (1999).
101. X. Li and S. S. Iyengar (unpublished).
102. A. Grossman and J. Morlet, SIAM J. Math. Anal. 15, 723 (1984).
103. G. Strang, SIAM Rev. 31, 613 (1989).
104. I. Daubechies, Ten Lectures in Wavelets (SIAM, Philadelphia, PA, 1992).
105. G. Strang and T. Nguyen, Wavelets and Filter Banks (Wellesley-Cambridge Press, Cambridge, 1996).
106. J. R. Klauder and B.-S. Skagerstam, Coherent States: Applications in Physics and Mathematical Physics (World Scientific, Singapore, 1985).
107. J. R. Klauder and I. Daubechies, Phys. Rev. Lett. 52, 1161 (1984).
108. Y. Zhao, S. Yokojima, and G. Chen, J. Chem. Phys. 113, 4016 (2000).
109. J. Morales, E. Deumens, and Y. Ohrn, J. Math. Phys. 40, 766 (1999).
110. P. Pulay, Mol. Phys. 17, 197 (1969).
111. F. Riesz and B. Sz.-Nagy, Functional Analysis (Dover, New York, 1990).
112. S. S. Iyengar, M. K. Petersen, T. J. F. Day, C. J. Burnham, and G. A. Voth (unpublished).
113. S. S. Iyengar, T. J. F. Day, and G. A. Voth, Int. J. Mass. Spectrom. (in press).
114. M. K. Petersen, S. S. Iyengar, T. J. F. Day, and G. A. Voth, J. Phys. Chem. B 108, 14804 (2004).
115. D. J. Kouri and D. K. Hoffman, Phys. Rev. Lett. 85, 5263 (2000).
116. C. Chandler and A. Gibson, J. Approx. Theory 100, 233 (1999).
117. S. S. Iyengar, Ph.D. thesis, University of Houston, 1998.
118. J. Jakowski and S. S. Iyengar (unpublished).
119. V. Fack and G. V. Berghe, J. Phys. A 20, 4153 (1987).
120. C. M. Bender and S. A. Orzag, Advanced Mathematical Methods for Scientists and Engineers (McGraw-Hill, New York, 1978).
121. C. Alhambra, J. Corchado, M. L. Sanchez, M. Garcia-Viloca, J. Gao, and D. G. Truhlar, J. Phys. Chem. B 105, 11326 (2001).
122. S. Hammes-Schiffer, J. Chem. Phys. 105, 2236 (1996).
123. M. E. Tuckerman, B. J. Berne, and A. Rossi, J. Chem. Phys. 94, 1465 (1991).
124. D. J. Kouri, W. Zhu, X. Ma, B. M. Pettitt, and D. K. Hoffman, J. Phys. Chem. 96, 9622 (1992).
125. A. K. Mazur, J. Comput. Phys. 136, 354 (1997).
126. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Science, New York, 1987).
127. R. A. Marcus, Rev. Mod. Phys. 65, 599 (1993).