The rotational centroid and its application in quantum molecular dynamics simulations

Molecular Physics

Volumn 102, Issue 9-10, 2004, Pages 927-937

  De La Peña, L Hernández ^a   Kusalik, P G ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ACQUEOUS SYSTEMS; CENTROID MOLECULAR DYNAMICS (CMD); CONDENSED PHASE SYSTEMS; ROTATIONAL CENTROIDS;

ALGORITHMS; COMPUTER SIMULATION; ELECTRONS; FOURIER TRANSFORMS; HAMILTONIANS; MONTE CARLO METHODS; QUANTUM THEORY; ROTORS; SEMICONDUCTOR QUANTUM DOTS; THERMAL EFFECTS;

MOLECULAR DYNAMICS;

EID: 4444356714     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970410007103381     Document Type: Article

References (33)

1. FEYNMAN, R. P., and HIBBS, A. R., 1965, Quantum Mechanics and Path Integrals (New York: McGraw-Hill); FEYNMAN, R. P., 1972, Statistical Mechanics: a Set of Lectures (Redwood City, CA: Addison-Wesley).
2. FEYNMAN, R. P., and HIBBS, A. R., 1965, Quantum Mechanics and Path Integrals (New York: McGraw-Hill); FEYNMAN, R. P., 1972, Statistical Mechanics: a Set of Lectures (Redwood City, CA: Addison-Wesley).
3. BERNE, B. J., and THIRUMALAI, D., 1986, Annu. Rev. phys. Chem., 37, 401; CHANDLER, D., 1991, Liquids, Freezing and Glass Transition, edited by J. P. Hansen, D. Levesque and J. Zinn-Justin (Amsterdam: North-Holland).
4. BERNE, B. J., and THIRUMALAI, D., 1986, Annu. Rev. phys. Chem., 37, 401; CHANDLER, D., 1991, Liquids, Freezing and Glass Transition, edited by J. P. Hansen, D. Levesque and J. Zinn-Justin (Amsterdam: North-Holland).
5. PARINELLO, M., and RAHMAN, A., 1984, J. chem. Phys., 80, 860; WALQVIST, A., and BERNE, B. J., 1985, Chem. Phys. Lett., 117, 214.
6. PARINELLO, M., and RAHMAN, A., 1984, J. chem. Phys., 80, 860; WALQVIST, A., and BERNE, B. J., 1985, Chem. Phys. Lett., 117, 214.
7. KUHARSKI, R. A., and ROSSKY, P. J., 1985, J. chem. Phys., 82, 3728; DEL BUONO, G. S., ROSSKY, P. J., and SCHNITKER, J., 1991, ibid., 95, 3728.
8. KUHARSKI, R. A., and ROSSKY, P. J., 1985, J. chem. Phys., 82, 3728; DEL BUONO, G. S., ROSSKY, P. J., and SCHNITKER, J., 1991, ibid., 95, 3728.
9. LOBAOUGH, J., and VOTH, G. A., 1997, J. chem. Phys., 106, 2400.
10. VOTH, G., 1996, Advances in Chemical Physics, Vol. XCIII, edited by I. Prigogine and S. A. Rice (New York: John Wiley & Sons); VOTH, G. A., 2000, Theoretical Methods in Condensed Phase Chemistry, edited by S. D. Schwartz (Dordrecht, Boston: Kluwer Academic Publishers).
11. VOTH, G., 1996, Advances in Chemical Physics, Vol. XCIII, edited by I. Prigogine and S. A. Rice (New York: John Wiley & Sons); VOTH, G. A., 2000, Theoretical Methods in Condensed Phase Chemistry, edited by S. D. Schwartz (Dordrecht, Boston: Kluwer Academic Publishers).
12. CAO, J., and VOTH, G. A., 1993, J. chem. Phys., 99, 10070; 1994, ibid., 100, 5093; 1994, ibid., 100, 5106; 1994, ibid., 101, 6157; 1994, ibid., 101, 6168; JANG, S., and VOTH, G. A., 1999, ibid., 111, 2357; 1999, ibid., 111, 2371.
13. CAO, J., and VOTH, G. A., 1993, J. chem. Phys., 99, 10070; 1994, ibid., 100, 5093; 1994, ibid., 100, 5106; 1994, ibid., 101, 6157; 1994, ibid., 101, 6168; JANG, S., and VOTH, G. A., 1999, ibid., 111, 2357; 1999, ibid., 111, 2371.
14. CAO, J., and VOTH, G. A., 1993, J. chem. Phys., 99, 10070; 1994, ibid., 100, 5093; 1994, ibid., 100, 5106; 1994, ibid., 101, 6157; 1994, ibid., 101, 6168; JANG, S., and VOTH, G. A., 1999, ibid., 111, 2357; 1999, ibid., 111, 2371.
15. CAO, J., and VOTH, G. A., 1993, J. chem. Phys., 99, 10070; 1994, ibid., 100, 5093; 1994, ibid., 100, 5106; 1994, ibid., 101, 6157; 1994, ibid., 101, 6168; JANG, S., and VOTH, G. A., 1999, ibid., 111, 2357; 1999, ibid., 111, 2371.
16. CAO, J., and VOTH, G. A., 1993, J. chem. Phys., 99, 10070; 1994, ibid., 100, 5093; 1994, ibid., 100, 5106; 1994, ibid., 101, 6157; 1994, ibid., 101, 6168; JANG, S., and VOTH, G. A., 1999, ibid., 111, 2357; 1999, ibid., 111, 2371.
17. CAO, J., and VOTH, G. A., 1993, J. chem. Phys., 99, 10070; 1994, ibid., 100, 5093; 1994, ibid., 100, 5106; 1994, ibid., 101, 6157; 1994, ibid., 101, 6168; JANG, S., and VOTH, G. A., 1999, ibid., 111, 2357; 1999, ibid., 111, 2371.
18. CAO, J., and VOTH, G. A., 1993, J. chem. Phys., 99, 10070; 1994, ibid., 100, 5093; 1994, ibid., 100, 5106; 1994, ibid., 101, 6157; 1994, ibid., 101, 6168; JANG, S., and VOTH, G. A., 1999, ibid., 111, 2357; 1999, ibid., 111, 2371.
19. WALLQVIST, A., and MOUNTAIN, R. D., 1999, Reviews in Computational Chemistry, Vol. 13, edited by K. B. Lipkowitz and D. B. Boyd (New York: John Wiley & Sons); GUILLOT, B., 2002, J. molec. Liq., 101, 219; KUSALIK, P. G., and SVISHCHEV, I. M., 1994, Science, 265, 1219.
20. WALLQVIST, A., and MOUNTAIN, R. D., 1999, Reviews in Computational Chemistry, Vol. 13, edited by K. B. Lipkowitz and D. B. Boyd (New York: John Wiley & Sons); GUILLOT, B., 2002, J. molec. Liq., 101, 219; KUSALIK, P. G., and SVISHCHEV, I. M., 1994, Science, 265, 1219.
21. WALLQVIST, A., and MOUNTAIN, R. D., 1999, Reviews in Computational Chemistry, Vol. 13, edited by K. B. Lipkowitz and D. B. Boyd (New York: John Wiley & Sons); GUILLOT, B., 2002, J. molec. Liq., 101, 219; KUSALIK, P. G., and SVISHCHEV, I. M., 1994, Science, 265, 1219.
22. For a review on the use of path integrals in rigid rotors see Marx, D., and Müser, M. H., 1999, J. Phys.: condens. Matter, 11, R117.
23. SCHULMAN, L. S., 1981, Techniques and Applications of Path Integration (New York: John Wiley & Sons).
24. EVANS, D. J., and MURAD, S., 1989, Molec. Phys., 68, 6; EVANS, D. J., 1977, ibid., 34, 317; EVANS, D. J., and MURAD, S., 1977, ibid., 34, 327.
25. EVANS, D. J., and MURAD, S., 1989, Molec. Phys., 68, 6; EVANS, D. J., 1977, ibid., 34, 317; EVANS, D. J., and MURAD, S., 1977, ibid., 34, 327.
26. EVANS, D. J., and MURAD, S., 1989, Molec. Phys., 68, 6; EVANS, D. J., 1977, ibid., 34, 317; EVANS, D. J., and MURAD, S., 1977, ibid., 34, 327.
27. BUSS, S. R., and FILLMORE, J. P., 2001, ACM T Graphic, 20, 95.
28. JOGENSEN, W. L., CHANDRESEKHAR, J., MADURA, J. D., IMPLEY, R. W., and KLEIN, M. L., 1983, J. chem. Phys., 79, 926.
29. GUBSKAYA, A. V., and KUSALIK, P. G., 2002, J. chem. Phys., 117, 5290.
30. MARTINA, G. J., and KLEIN, M. L., 1992, J. chem. Phys., 97, 2635.
31. ALLEN, M. P., and TILDESLEY, D. J., 1989, Computer Simulation of Liquids (New York: Oxford University Press).
32. HERNANDEZ DE LA PẼNA, L., and KUSALIK, P. G., 2004, J. chem. Phys., submitted.
33. PAVESE, M., JANG, S., and VOTH, G. A., 2000, Pararell Comput., 26, 1025.