An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+

Journal of Chemical Physics

Volumn 108, Issue 21, 1998, Pages 8848-8858

  Weht, Ruben O ^a,b   Kohanoff, Jorge ^a   Estrin, Darío A ^a,c   Chakravarty, Charusita ^a,d  

^a ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^b DEPARTAMENTO DE FÍSICA   (Argentina)

^c UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^d INDIAN INSTITUTE OF TECHNOLOGY DELHI   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001540705     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476331     Document Type: Article

References (49)

1. Clusters of Atoms and Molecules, Springer Series in Chemical Physics Vol. I, edited by H. Haberland (Springer, Berlin, 1995), p. 52.
2. The experimental situation of alkali metal clusters (including lithium) is reviewed by C. Bréchignac in Ref. I, pp. 255-286; the corresponding theoretical calculations are presented in Ref. 1 by V. Bonačić-Koutecký, P. Fantucci, and J. Koutecky on pp. 37-46.
3. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965); R. P. Feynman, Statistical Mechanics: A Set of Lectures (Benjamin, Reading, 1976); D. Chandler and K. Leung, Annu. Rev. Phys. Chem. 45, 557 (1994).
4. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965); R. P. Feynman, Statistical Mechanics: A Set of Lectures (Benjamin, Reading, 1976); D. Chandler and K. Leung, Annu. Rev. Phys. Chem. 45, 557 (1994).
5. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965); R. P. Feynman, Statistical Mechanics: A Set of Lectures (Benjamin, Reading, 1976); D. Chandler and K. Leung, Annu. Rev. Phys. Chem. 45, 557 (1994).
6. For a comprehensive review of density functional methods see, e.g., R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
7. D. A. Estrin, G. Corongiu, and E. Clementi, in METECC, Methods and Techniques in Computational Chemistry, edited by E. Clementi (Stef, Cagliari, 1993), Chap. 12.
8. D. Marx and M. Parrinello, Z. Phys. B 95, 143 (1994); J. Chem. Phys. 104, 4077 (1996).
9. D. Marx and M. Parrinello, Z. Phys. B 95, 143 (1994); J. Chem. Phys. 104, 4077 (1996).
10. H.-P. Cheng, R. N. Barnett, and U. Landman, Chem. Phys. Lett. 237, 161 (1995).
11. M. Tuckerman, D. Marx. M. L. Klein, and M. Parrinello, J. Chem. Phys. 104, 5579 (1996).
12. For recent reviews of computational aspects of path integral simulations see, D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995); C. Chakravarty, Int. Rev. Phys. Chem. 16, 421 (1997).
13. For recent reviews of computational aspects of path integral simulations see, D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995); C. Chakravarty, Int. Rev. Phys. Chem. 16, 421 (1997).
14. I. Boustani, W. Pewestorf, P. Fantucci, V. Bonačić-Koutecký, and J. Koutecký, Phys. Rev. B 35, 9437 (1987).
15. J. Jellinek, V. Bonačić-Koutecḱy, P. Fantucci, and M. Wiechert, J. Chem. Phys. 101, 10092 (1994).
16. D. Reichardt, V. Bonačić-Koutecḱy, P. Fantucci, and J. Jellinek, Z. Phys. D 40, 486 (1997).
17. P. Fantucci, V. Bonačić-Koutecḱy, J. Jellinek, M. Wiechert, R. J. Harri-son, and M. F. Guest, Chem. Phys. Lett. 250, 47 (1996).
18. R. O. Jones, A. I. Lichtenstein, and J. Hutter, J. Chem. Phys. 106, 4566 (1997).
19. R. Rousseau and D. Marx, Phys. Rev. A 56, 617 (1997).
20. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 70, 2284 (1979); M. V. Berry, Proc. R. Soc. London, Ser A 392, 45 (1984); Y.-S. Wu and A. Kuppermann, Chem. Phys. Lett. 201, 178 (1993).
21. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 70, 2284 (1979); M. V. Berry, Proc. R. Soc. London, Ser A 392, 45 (1984); Y.-S. Wu and A. Kuppermann, Chem. Phys. Lett. 201, 178 (1993).
22. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 70, 2284 (1979); M. V. Berry, Proc. R. Soc. London, Ser A 392, 45 (1984); Y.-S. Wu and A. Kuppermann, Chem. Phys. Lett. 201, 178 (1993).
23. P. Dugourd, J. Chevaleyre, M. Broyer, J. P. Wolf, and L. Wöste, Chem. Phys. Lett. 175, 555 (1990); see also T. C. Thompson, G. Izmirlian Jr., S. J. Lemon. D. G. Truhlar, and C. A. Mead, J. Chem. Phys. 82, 5597 (1985).
24. P. Dugourd, J. Chevaleyre, M. Broyer, J. P. Wolf, and L. Wöste, Chem. Phys. Lett. 175, 555 (1990); see also T. C. Thompson, G. Izmirlian Jr., S. J. Lemon. D. G. Truhlar, and C. A. Mead, J. Chem. Phys. 82, 5597 (1985).
25. J. A. Howard, H. A. Joly, R. Jones, P. P. Edwards, R. J. Singer, and D. E. Logan, Chem. Phys. Lett. 204, 128 (1993).
26. P. Ballone and P. Milani, Phys. Rev. B 45, 11222 (1992).
27. R, Rousseau and D. Marx, Phys. Rev. Lett. 80, 2574 (1998).
28. D. M. Ceperley and E. L. Pollock, Phys. Rev. Lett. 56, 351 (1986); E. L. Pollock and D. M. Ceperley, Phys. Rev. B 36, 8343 (1987).
29. D. M. Ceperley and E. L. Pollock, Phys. Rev. Lett. 56, 351 (1986); E. L. Pollock and D. M. Ceperley, Phys. Rev. B 36, 8343 (1987).
30. C. Pierleoni, D. M. Ceperley, B. Bernu, and W. R. Magro, Phys. Rev. Lett. 73, 2145 (1994).
31. M. Takahashi and M. Imada, J. Phys. Soc. Jpn. 53, 3765 (1984).
32. K. Runge and G. V. Chester, Phys. Rev. B 38, 135 (1988); J. Cao and B. J. Berne, J. Chem. Phys. 99, 2902 (1993).
33. K. Runge and G. V. Chester, Phys. Rev. B 38, 135 (1988); J. Cao and B. J. Berne, J. Chem. Phys. 99, 2902 (1993).
34. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
35. B. I. Dunlap, J. W. D. Connoly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979); 71, 4993 (1979).
36. B. I. Dunlap, J. W. D. Connoly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979); 71, 4993 (1979).
37. A. D. Becke, J. Chem. Phys. 88, 1053 (1988).
38. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
39. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); erratum 34, 7406 (1986).
40. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
41. J. S. Binkley, J. A. Pople, and W. H. Wehre, J. Am. Chem. Soc. 102, 939 (1980).
42. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can, J. Chem. 70, 560 (1992).
43. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
44. Caussian Basis Sets for Molecular Calculations edited by S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, and H. Tatewaki (Elsevier, Amsterdam. 1984).
45. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
46. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
47. A. Rubio, J. A. Alonso, X. Blase, L. C. Balbás, and S. G. Louie, Phys. Rev. Lett. 77, 247 (1996).
48. D. A. Estrin, J. Kohanoff, D. H. Laría. and R. O. Weht, Chem. Phys. Lett. 280, 280 (1997).
49. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Science 275, 817 (1997).