An adiabatic linearized path integral approach for quantum time-correlation functions II: A cumulant expansion method for improving convergence

Journal of Physical Chemistry B

Volumn 110, Issue 32, 2006, Pages 16026-16034

  Causo, Maria Serena ^a   Ciccotti, Giovanni ^a   Bonella, Sara ^b   Vuilleumier, Rodolphe ^a,c  

^a UNIVERSITÀ DI ROMA LA SAPIENZA   (Italy)

^b SCUOLA NORMALE SUPERIORE   (Italy)

^c UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC ENGINES; COMPUTER SIMULATION; CONVERGENCE OF NUMERICAL METHODS; CORRELATION METHODS; FUNCTIONS; NUMERICAL ANALYSIS; PROBLEM SOLVING;

CONDENSED PHASE SYSTEMS; METAL MOLTEN SALT SOLUTION; QUANTUM CLASSICAL SIMULATIONS; TIME CORRELATION FUNCTIONS;

QUANTUM THEORY;

EID: 33748535744     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061725d     Document Type: Article

References (35)

1. Stock, G.; Thoss, M. Adv. Chem. Phys. 2005, 131, 243.
2. Bonella, S.; Montemayor, D.; Coker, D. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6715-6719.
3. Hernandez, R.; Voth, G. Chem. Phys. Lett. 1998, 225, 243.
4. Poulsen, J.; Nyman, G.; Rossky, P. J. Chem. Phys. 2003, 119, 12179.
5. Shi, Q.; Geva, E. J. Chem. Phys. 2003, 118, 8173.
6. Zhang, S.; Pollak, E. J. Chem. Phys. 2003, 118, 4357.
7. Thoss, M.; Wang, H.; Miller, W. J. Chem. Phys. 2001, 114, 47.
8. Sun, X.; Wang, H.; Miller, W. J. Chem. Phys. 1998, 109, 7064.
9. Stock, G.; Thoss, M. Phys. Rev. Lett. 1997, 78, 578.
10. Bonella, S.; Coker, D. F. J. Chem. Phys. 2005, 122, 194102.
11. Coker, D.; Bonella, S. In Computer Simulations in Condensed Matter: from Materials to Chemical Biology; M. Ferrario, K. B., Ciccotti, G., Eds.; Springer: New York, 2006.
12. Causo, M. S.; Ciccotti, G.; Montemayor, D.; Bonella, S.; Coker, D. J. Phys. Chem. B 2005, 109, 6855.
13. Kubo, R. J. Phys. Soc. Jpn. 1962, 17, 1100.
14. Kubo, R. J. Math. Phys. 1963, 4, 174.
15. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford University Press: Oxford, 1999.
16. Bratos, S.; Tarjus, G. Phys. Rev. A 1981, 24, 1591.
17. Bredig, M. Molten Salt Chemistry; Interscience: New York, 1964.
18. Freyland, W.; Garbade, K.; Pfeiffer, E. Phys. Rev. Lett. 1983, 57, 1304.
19. Parrinello, M.; Raman, A. J. Phys. Chem. 1984, 80, 860.
20. Selloni, A.; Car, R.; Parrinello, M.; Carnevali, P. J. Phys. Chem. 1987, 97, 4947.
21. Xu, L.; Selloni, A.; Parrinello, M. Chem. Phys. Lett. 1989, 162, 27.
22. Fois, E.; Selloni, A.; Parrinello, M.; Car, R. J. Phys. Chem. 1988, 92, 3268.
23. Fois, E.; Selloni, A.; Parrinello, M. Phys. Rev. 1989, 39, 4819.
24. Fumi, F.; Tosi, M. J. Phys. Chem. Solids 1964, 25, 31.
25. Sangster, M.; Dixon, M. Adv. Phys. 1976, 25, 247.
26. Selloni, A.; Carnevali, P.; Car, R.; Parrinello, M. Phys. Rev. Lett. 1987, 59, 823.
27. Kubo, R. Rep. Prog. Phys. 1966, 29, 255.
28. Golub, G. H.; vanLoan, C. F. Matrix Computations; Johns Hopkins University Press: Baltimore, MD, 1996.
29. Cullum, J.; Donath, W. E. In Proceedings of the 1974 IEEE Conference on Decision and Control; IEEE Press: New York, 1974.
30. Pollard, W.; Friesner, R. J. Chem. Phys. 1993, 99, 6742.
31. Wilkinson, J. The Algebraic Eigenvalue Problem; Clarendon Press: Oxford, 1965.
32. Frenkel, D.; Smit, B. Understanding Molecular Simulation; Academic Press: New York, 1996.
33. Cao, J.; Voth, G. J. Chem. Phys. 1994, 100, 5106.
34. Hernandez, R..; Cao, J.; Voth, G. J. Chem. Phys. 1995, 103, 5018.
35. Staib, A.; Borgis, D. J. Chem. Phys. 1995, 103, 2642.