Efficient free energy calculations by variationally optimized metric scaling: Concepts and applications to the volume dependence of cluster free energies and to solid-solid phase transitions

Journal of Chemical Physics

Volumn 113, Issue 17, 2000, Pages 7035-7046

  Miller, Mark A ^a   Reinhardt, William P ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; CRYSTAL LATTICES; NUCLEATION; PHASE EQUILIBRIA; PHASE SEPARATION; PHASE TRANSITIONS; THERMODYNAMICS; VARIATIONAL TECHNIQUES;

FINITE-TIME VARIATIONAL SWITCHING; SOLID-SOLID PHASE TRANSITIONS;

FREE ENERGY;

EID: 0034322921     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1313537     Document Type: Article

References (30)

1. J. Frenkel, Kinetic Theory of Liquids (Dover, New York, 1955), Chap. 7.
2. D. L. Beveridge and F. M. DiCapua, Annu. Rev. Biophys. Biophys. Chem. 18, 431 (1989).
3. J. G. Kirkwood, J. Chem. Phys. 3, 300 (1935).
4. R. W. Zwanzig, J. Chem. Phys. 22, 1420 (1954).
5. G. M. Torrie and J. P. Valleau, Chem. Phys. Lett. 28, 578 (1974).
6. C. H. Bennett, J. Comput. Phys. 22, 245 (1976).
7. T. P. Straatsma, H. J. C. Berendsen, and J. P. M. Postma, J. Chem. Phys. 85, 6720 (1986).
8. E. Schrödinger, Statistical Thermodynamics, (Dover, New York, 1989).
9. W. P. Reinhardt and J. E. Hunter III, J. Chem. Phys. 97, 1599 (1992).
10. J. E. Hunter III, W. P. Reinhart, and T. F. Davis, J. Chem. Phys. 99, 6856 (1993).
11. C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997).
12. C. Jarzynski, Phys. Rev. E 56, 5018 (1997).
13. C. Jarque and B. Tidor, J. Phys. Chem. B 101, 9402 (1997).
14. W. W. Wood, J. Chem. Phys. 48, 415 (1968).
15. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
16. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
17. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
18. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992).
19. J. K. Lee, J. A. Barker, and F. F. Abraham, J. Chem. Phys. 58, 3166 (1973).
20. G. K. Schenter, S. M. Kathmann, and B. C. Garrett, Phys. Rev. Lett. 82, 3484 (1999).
21. L. M. Amon and W. P. Reinhardt, J. Chem. Phys. 113, 3573 (2000).
22. G. K. Schenter, S. M. Kathmann, and B. C. Garrett, J. Chem. Phys. 110, 7951 (1999).
23. S. M. Kathmann, G. K. Schenter, and B. C. Garrett, J. Chem. Phys. 111, 4688 (1999).
24. R. H. Baughman et al., Science 288, 2018 (2000).
25. Y. C. Shen and D. W. Oxtoby, Phys. Rev. Lett. 77, 3585 (1996).
26. E. J. Meijer and D. Frenkel, J. Chem. Phys. 94, 2269 (1991).
27. A. G. Khatchaturyan, Theory of Structural Transformations in Solids (Wiley, New York, 1983).
28. A. Rahman and G. Jacucci, Nuovo Cimento D 4, 357 (1984).
29. K. Kremer, M. O. Robbins, and G. S. Grest, Phys. Rev. Lett. 57, 2694 (1986).
30. W. P. Reinhardt, M. A. Miller, and L. M. Amon (in preparation).