Generating functionals, consistency, and uniqueness in the integral equation theory of liquids

Journal of Chemical Physics

Volumn 119, Issue 7, 2003, Pages 3810-3819

  Fantoni, R ^a   Pastore, G ^a  

^a INFM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; INTEGRAL EQUATIONS; STATISTICAL METHODS; THERMODYNAMICS;

THERMODYNAMIC CONSISTENCY;

EQUATIONS OF STATE OF LIQUIDS;

EID: 0041376961     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1590642     Document Type: Article

References (31)

1. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids. 2nd ed. (Academic Press. London, 1986).
2. C. Caccamo, Phys. Rep. 274, 1 (1996).
3. M. Born and H. S. Green, Proc. R. Soc. London, Ser. A 188, 10 (1946).
4. J. K. Percus and G. J. Yevick, Phys. Rev. 110, 1 (1958).
5. J. M. J. van Leeuwen, J. Groenveld, and J. De Boer, Physica 25, 792 (1959).
6. Y. Rosenfeld and N. W. Ashcroft, Phys. Rev. A 20, 1208 (1979).
7. F. Lado, S. M. Foiles, and N. W. Ashcroft, Phys. Rev. A 28, 2374 (1983).
8. L. Verlet, Mol. Phys. 41, 183 (1980).
9. G. A. Martynov and G. N. Sarkisov, Mol. Phys. 49, 1495 (1983).
10. D.-M. Duh and A. D. J. Haymet, J. Chem. Phys. 103, 2625 (1995).
11. T. Morita and K. Hiroike, Prog. Theor. Phys. 25, 537 (1961).
12. L. Belloni, J. Chem. Phys. 98, 8080 (1993).
13. P. D. Poll and N. W. Ashcroft, Phys. Rev. A 35, 5167 (1987).
14. A. Schlijper, M. Telo de Gama, and P. Ferreira, J. Chem. Phys. 98, 1534 (1989).
15. W. Olivares and D. A. McQuarrie, J. Chem. Phys. 65, 3604 (1976).
16. S. Høye and G. Stell, J. Chem. Phys. 67, 439 (1977).
17. G. Pastore, Mol. Phys. 63, 731 (1988).
18. G. Pastore, O. Akinlade, F. Matthews, and Z. Badirkhan, Phys. Rev. E 57, 460 (1998).
19. R. Kjellander and S. Sarman, J. Chem. Phys. 90, 2768 (1989).
20. L. Lee, J. Chem. Phys. 97, 8606 (1992).
21. L. Verlet, Phys. Rev. 165, 201 (1968).
22. Our first trial should really be c= -ln g- βφ, which should be called HNC/Hl. We have tested numerically this closure, and we found that it performed worse than HNC/H2 for both the structure and thermodynamics of the system under examination.
23. G. Zerah, J. Comput. Phys. 61, 280 (1985).
24. F. Lado, J. Comput. Phys. 8, 417 (1971).
25. F. J. Rogers and D. A. Young, Phys. Rev. A 30, 999 (1984).
26. J. P. Hansen and D. Shiff, Mol. Phys. 25, 1281 (1973).
27. J. J. Potoff and A. Z. Panagiotopoulos, J. Chem. Phys. 109, 10914 (1998).
28. P. G. Ferreira, R. L. Carvalho, M. M. Telo de Gama, and A. G. Schlijper, J. Chem. Phys. 101, 594 (1994).
29. F. Lado, Phys. Rev. A 8, 2548 (1973).
30. L. Verlet, Phys. Rev. 159, 98 (1967).
31. H. C. Andersen and D. Chandler, J. Chem. Phys. 57, 1918 (1972).