The path-integral Monte Carlo of rigid linear molecules in three dimensions

Molecular Simulation

Volumn 17, Issue 3, 1996, Pages 131-141

  Muser M H ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

Correction potential; Path integral Monte Carlo simulation; Sign problem; Tunneling; Two dimensional rotation

Indexed keywords

EID: 0542393917     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029608024102     Document Type: Article

References (27)

1. 2", J. Chem. Phys., 97, 3590 (1992).
2. K. J. Runge, M. P. Surh, C. Mailhiot and E. L. Pollock, "Path-integral Monte Carlo studies of para-hydrogen clusters", Phys. Rev. Let., 69, 3527 (1992).
3. 2 on graphite", Phys. Rev. Let., 70, 2908 (1993).
4. U. T. Höchli, K. Knorr and A. Loidl, "Orientational glasses", Adv. Phys., 39, 405 (1990).
5. K. Binder and J. D. Reger, "Theory of orientational glasses; Models, concepts, simulations", Adv. Phys., 41, 547 (1992).
6. V. Narayanamurti and R. O. Pohl, "Tunneling states of defects in solids", Rev. Mod. Phys., 42, 201 (1970).
7. W. Press, Single-Particle Rotations in Molecular Crystals (Springer, Berlin, 1981).
8. A. Hüller and L. Baetz, "Rotational tunneling: A computer simulation at finite temperatures", Z. Phys., B 72, 47 (1988).
9. A. Würger, "The temperature dependance of rotational tunneling", Z. Phys., B, 76, 65 (1989).
10. K. E. Schmidt and D. M. Caperley, in Monte Carlo techniques for quantum fluids, solids and droplets, ed. K. Binder (Springer, Berlin, 1992).
11. H. De Raedt and M. Frick, "Stochastic diagonalization", Phys. Rep., 231, 107 (1993).
12. D. Marx, "Rotational motion of linear molecules in three dimensions: A path-integral Monte Carlo approach", Molecular Simulation, 12, 33 (1994).
13. 2-Ar mixture model in the dilute limit", Europhys. Lett., 13, 327 (1990).
14. M. H. Müser, W. Helbing, P. Nielaba and K. Binder, "Low-temperature anharmonic lattice deformations near rotator impurities: A quantum Monte Carlo approach", Phys. Rev., E, 5, 3956 (1994).
15. M. Takahashi and M. Imada, "Monte Carlo Calculation of Quantum Systems. II. Higher order Corrections", J. Phys. Soc. Jpn., 53, 3765 (1984).
16. X-P Li and J. Q. Broughton, "High-order correction to the Trotter expansion for use in computer simulations", J. Chem. Phys., 86, 5094 (1987).
17. D. Chandler and G. Wolynes, "Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids", J. Chem. Phys., 74, 4078 (1981).
18. H. Kleinert, Path-Integrals in Quantum Mechanics, Statistics and Polymer Physics (World Scientific, Singapore, 1990).
19. D. Marx, P. Nielaba and K. Binder, "On the calculation of the heat capacity in pathintegral Monte Carlo simulations", Int. J.Mod. Phys., C, 3, 337 (1992).
20. S. Sorella, S. Baroni, R. Car and M. Parrinello, "A novel technique for the simulation of interacting fermion systems", Europhys. Lett., 8, 663 (1989).
21. E. Y. Loh, Jr. and J. E. Gubernatis, R. T. Scalettar, S. R. White, D. J. Scalapino and R. L. Sugar, "Sign problem in the simulation of many-electron systems", Phys. Rev., B, 41, 9301 (1990).
22. M. Suzuki, in Quantum Monte Carlo Methods in Equilibrium and Nonequilibrium Systems, ed. M. Suzuki, (Springer, Berlin, 1987).
23. M. H. Müser and G. Ciccotti, "Two-dimensional orientational motion as a multichannel reaction by computer simulation", J. Chem. Phys., 103, 4273 (1995).
24. M. H. Müser, P. Nielaba and K. Binder, "Path-integral Monte Carlo study of crystalline Lennard-Jones systems", Phys. Rev., B, 51, 2723 (1995).
25. F. Moshary, N. H. Chen and I. F. Silvera, "Remarkable high pressure phase line of orientational order in solid hydrogen deuteride", Phys. Rev. Lett., 71, 3814 (1993).
26. J. L. Barrat, P. Loubeyre and M. L. Klein, "Isotopic shift in the melting curve of helium: A path-integral Monte Carlo study", J. Chem. Phys., 90, 5644 (1989).
27. M. Boninsegni, C. Pierloni and D. M. Ceperley, "Isotopic Shift of Helium Melting Pressure: Path-integral Monte Carlo Study", Phys. Rev. Lett., 72, 1854 (1994).