Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators

Journal of Chemical Physics

Volumn 128, Issue 18, 2008, Pages

  Kegerreis, Jeb ^a   Nakayama, Akira ^b   Makri, Nancy ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b HOKKAIDO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; AUTOCORRELATION; FUNCTION EVALUATION; PHASE DIAGRAMS; QUANTUM THEORY; THERMODYNAMICS;

COMPLEX TIME QUANTUM MECHANICAL PROPAGATORS; COMPLEX TIME VELOCITY AUTOCORRELATION FUNCTIONS; CORRELATION FUNCTIONS; LENNARD JONES FLUIDS; PAIR PRODUCT APPROXIMATIONS;

MOLECULAR MECHANICS;

EID: 43949120111     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2911925     Document Type: Article

References (49)

1. R. P. Feynman, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.20.367 20, 367 (1948).
2. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
3. R. P. Feynman, Statistical Mechanics (Addison-Wesley, Redwood City, CA, 1972).
4. B. J. Berne and D. Thirumalai, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.physchem.37.1.401 37, 401 (1986).
5. D. Thirumalai, E. J. Bruskin, and B. J. Berne, J. Chem. Phys. 0021-9606 10.1063/1.445601 79, 5063 (1983).
6. J. D. Doll and D. L. Freeman, Adv. Chem. Phys. 73, 289 (1989). 0065-2385
7. N. Makri, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(91)90265-M 63, 389 (1991).
8. V. S. Filinov, Nucl. Phys. B 0550-3213 10.1016/S0550-3213(86)80034-7 271, 717 (1986).
9. N. Makri and W. H. Miller, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(87)80142-2 139, 10 (1987).
10. N. Makri and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.455061 89, 2170 (1988).
11. J. D. Doll, D. L. Freeman, and M. J. Gillan, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)87380-9 143, 277 (1988).
12. N. Makri, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(89)87521-9 159, 489 (1989).
13. C. Mak and D. Chandler, Phys. Rev. A 1050-2947 10.1103/PhysRevA.41.5709 41, 5709 (1990).
14. C. H. Mak, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.68.899 68, 899 (1992).
15. C. H. Mak, R. Egger, and J. Gottschick, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.81.4533 81, 4533 (1998).
16. N. Makri, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2004.10.067 400, 446 (2004).
17. W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 0021-9606 10.1063/1.445581 79, 4889 (1983).
18. A. Nakayama and N. Makri, J. Chem. Phys. 0021-9606 10.1063/1.2209682 125, 024503 (2006).
19. D. M. Ceperley, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.67.279 67, 279 (1995).
20. M. F. Trotter, Proc. Am. Math. Soc. 0002-9939 10.2307/2033649 10, 545 (1959).
21. N. Makri and W. H. Miller, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)80058-7 151, 1 (1988).
22. R. D. Coalson, D. L. Freeman, and J. D. Doll, J. Chem. Phys. 0021-9606 10.1063/1.456803 91, 4242 (1989).
23. P. Zhang, R. M. Levy, and R. A. Friesner, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)87147-1 144, 236 (1988).
24. N. Makri, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)85654-S 193, 435 (1992).
25. D. M. Ceperley and L. Mitas, Adv. Chem. Phys. 93, 1 (1996). 0065-2385
26. M. C. M. Quantum, in Condensed Matter Physics, edited by, M. Suzuki, (World Scientific, Singapore, 1993).
27. P. J. Steinhardt, D. R. Nelson, and M. Ronchetti, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.47.1297 47, 1297 (1981).
28. P. J. Steinhardt, D. R. Nelson, and M. Ronchetti, Phys. Rev. B 0163-1829 10.1103/PhysRevB.28.784 28, 784 (1983).
29. J. R. Melrose and K. Singer, Mol. Phys. 0026-8976 10.1080/ 00268978900100811 66, 1203 (1989).
30. J. Shao and N. Makri, J. Phys. Chem. A 1089-5639 10.1021/jp991433v 103, 7753 (1999).
31. J. Shao and N. Makri, J. Phys. Chem. A 1089-5639 10.1021/jp991837n 103, 9479 (1999).
32. O. Kuhn and N. Makri, J. Phys. Chem. A 103, 9487 (1999).
33. E. Jezek and N. Makri, J. Phys. Chem. 0022-3654 10.1021/jp003838h 105, 2851 (2001).
34. N. Makri, J. Phys. Chem. B 1089-5647 10.1021/jp020907e 106, 8390 (2002).
35. N. J. Wright and N. Makri, J. Chem. Phys. 0021-9606 10.1063/1.1580472 119, 1634 (2003).
36. A. Nakayama and N. Makri, J. Chem. Phys. 0021-9606 10.1063/1.1611473 119, 8592 (2003).
37. N. J. Wright and N. Makri, J. Phys. Chem. B 1089-5647 10.1021/jp037600f 108, 6816 (2004).
38. A. Nakayama and N. Makri, Chem. Phys. 0301-0104 10.1016/j.chemphys.2004. 06.029 304, 147 (2004).
39. N. Makri, A. Nakayama, and N. Wright, J. Theor. Comput. Chem. 0219-6336 10.1142/S0219633604001112 3, 391 (2004).
40. J. Liu and N. Makri, Chem. Phys. 0301-0104 10.1016/j.chemphys.2005.08.010 322, 23 (2006).
41. J. Liu and N. Makri, Mol. Phys. 0026-8976 10.1080/00268970500525754 104, 1267 (2006).
42. J. Kegerreis and N. Makri, J. Comput. Chem. 0192-8651 10.1002/jcc.20608 28, 818 (2007).
43. P. Schofield, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.4.239 4, 239 (1960).
44. P. A. Egelstaff, Adv. Phys. 0001-8732 10.1080/00018736200101282 11, 203 (1962).
45. B. J. Berne and G. D. Harp, Adv. Chem. Phys. 0065-2385 10.1002/9780470143636.ch3 17, 63 (1970).
46. D. W. Oxtoby, Adv. Chem. Phys. 0065-2385 10.1002/9780470142660.ch14 47, 487 (1981).
47. J. S. Bader and B. J. Berne, J. Chem. Phys. 0021-9606 10.1063/1.466780 100, 8359 (1994).
48. S. A. Egorov, K. F. Everitt, and J. L. Skinner, J. Phys. Chem. A 103, 9494 (1999).
49. C. P. Lawrence, A. Nakayama, N. Makri, and J. L. Skinner, J. Chem. Phys. 0021-9606 10.1063/1.1645783 120, 6621 (2004).