Abstract
Liquids that involve changes in electronic structure are difficult to simulate using pairwise additive forces. In this paper we use a semiempirical model of the internal structure of atoms in order to simulate simultaneously electronic and nuclear dynamics of fluids. The proposed excitonic phase of mercury is critically examined with these models.
Similar content being viewed by others
References
N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller,J. Chem. Phys. 21:1087 (1953).
B. J. Alder and T. E. Wainwright,J. Chem. Phys. 27:1208 (1970); B. J. Alder and T. E. Wainwright,J. Chem. Phys. 31:459 (1959).
H. L. Frisch and J. L. Lebowitz, eds.The Equilibrium Theory of Classical Fluids, eds. (Benjamin, New York, 1964).
M. S. John and H. Eyring,in Physical Chemistry, an Advanced Treatise, vol. VIII A, H. Eyring, D. Henderson, W. Jost, eds. (Academic Press, London, 1971), p. 335.
M. H. Kalos, inMonte Carlo Methods in Quantum Problems, M. H. Kalos, ed. (Reidel, Dordrecht, 1984) p. 19; D. Ceperley,ibid, p. 47.
J. Stat. Phys. 43 (5/6) (1986).
J. D. Weeks, A. Hazi, and S. A. Rice,Ad Chem. Phys. 16:282 (1969).
D. Chandler and P. G. Wolynes,J. Chem. Phys. 74:4078 (1981).
A. Kuki and P. G. Wolynes, work in progress.
R. Car and M. Parrinello, preprint.
R. L. Sugar, inMonte Carlo Methods in Quantum Problems, M. H. Kalos, ed. (Reidel, Dordrecht, 1984) p. 157; J. E. Hirsch,ibid, p. 187.
K. R. Piech and K. G. Wilson,J. Chem. Phys. 48:3740 (1968).
W. Hefner and F. Hensel,Phys. Rev. Lett. 48:1026 (1982); W. Hefner, R. Schmutzler, and F.I Hensel,J. Phys. (Paris) Colloq. 41:C8-62 (1980).
L. A. Turkevich and M. H. Cohen,Ber. Bunsenges Phys. Chem. 88:292 (1984); L. A. Turkevich and M. H. Cohen,J. Phys. Chem. 88:3751 (1984).
G. N. Lewis,Valence and the Structure of Atoms and Molecules (The Chemical Catalog Company, New York, 1923), p. 29.
N. H. Christ, R. Friedber, and T. D. Lee,Nucl. Phys. B. 202:89 (1982);Nucl. Phys. B. 210:310 (1982);Nucl. Phys. B. 210:337 (1982).
J. Friedel, inPhysics and Chemistry of Electrons and Ions in Condensed Matter, J. V. Acrivos, ed. (Reidel, 1984) p. 45.
J. M. Ziman,Models of Disorder (Cambridge Press, Cambridge, 1979), Chap. 10.
J. Phys. Chem. 88 (1984).
K. F. Herzfeld,Phys. Rev. 29:701 (1927);J. Chem. Phys. 44:429 (1966).
J. P. Hernandez,Phys. Rev. Lewtt. 48:1682 (1982);44:429 (1966);J. Phys. Chem. 16:3465 (1983).
M. E. Fisher, private communication.
D. Jerome, T. M. Rice, and W. Kohn,Phys. Rev. 158:462 (1967).
R. A. Chiles and C. E. Dykstra,J. Chem. Phys. 74:4544 (1981);J. Chem. Phys. 75:1044 (1981).
E. W. Smith, R. E. Drullinger, M. M. Hessel, and J. Cooper,J. Chem. Phys. 66:5667 (1977); P. J. Hay, T. H. Dunning, Jr., and R. C. Raffenetti,J. Chem. Phys. 65:2679 (1976); F. H. Mies, W. J. Stevens, and M. Krauss,J. Molec. Spect. 72:303 (1978).
R. N. Bhatt and T. M. Rice,Phys. Rev B 20:466 (1979).
S. W. deLeeuw, J. W. Perram, and E. R. Smith,Proc. R. Soc. Lond. A 373:27 (1980).
D. E. Logan and P. P. Edwards, submitted to Phil. Mag.
J. S. Høye and G. Stell,J. Chem. Phys. 75, 5123 (1981); M. J. Thompson, K. S. Schweizer, and D. Chandler,J. Chem. Phys. 76:1128 (1982); D. Chandler, K. S. Schweizer, and P. G. Wolynes,Phys. Rev. Lett. 49:1100 (1982).
E. C. Behrman, G. A. Jongeward, and P. G. Wolynes,J. Chem. Phys. 83:668 (1985).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Hall, R.W., Wolynes, P.G. G. N. Lewis' atom and quantum Monte Carlo studies of liquids. J Stat Phys 43, 935–948 (1986). https://doi.org/10.1007/BF02628321
Issue Date:
DOI: https://doi.org/10.1007/BF02628321