An effective temperature approach for molecular dynamics simulations of quantum solids

Chemical Physics Letters

Volumn 429, Issue 4-6, 2006, Pages 450-456

  Uranga Pina Ll ^a   Martinez Mesa A ^a   Rubayo Soneira, J ^b   Rojas Lorenzo, G ^b  

^a UNIVERSIDAD DE LAS CIENCIAS INFORMÁTICAS   (Cuba)

^b Instituto Superior de Tecnologias y Ciencias Aplicadas InSTEC   (Cuba)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; EQUATIONS OF MOTION; LATTICE CONSTANTS; LATTICE VIBRATIONS; MOLECULAR DYNAMICS; NATURAL FREQUENCIES; NEON; THERMAL EFFECTS;

LANGEVIN FORCE; LATTICE SYMMETRY; QUANTUM SOLIDS; THERMAL HARMONIC QUANTUM CORRECTION;

QUANTUM THEORY;

EID: 33748914093     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.06.013     Document Type: Article

References (31)

1. Cuccoli A., Macchi A., Pedrolli G., Tognetti V., and Vaia R. Phys. Rev. B 56 (1997) 51
2. Eremeichenkova Y.V., Metlov L.S., and Morozov A.F. FTVD (Ukraine) 11 3 (2001) 121
3. Li Z., Zadoyan R., Apkarian V.A., and Martens C.C. J. Phys. Chem. 99 (1995) 7453
4. Jeannin C., Portella-Orbeli M.T., Jimenez S., Vigliotti F., Lang B., and Chergui M. Chem. Phys. Lett. 316 (2000) 51
5. Bergsma J.P., Berens P.H., Wilson K.R., Fredkin D.R., and Heller E.J. J. Phys. Chem. 88 (1984) 612
6. Cuccoli A., Giachetti R., Tognetti V., and Vaia R. J. Phys.-Condens. Matter 7 (1995) 7891
7. Okopinska A. Phys. Lett. B 375 (1996) 213
8. Pedrolli G., Cuccoli A., Macchi A., Tognetti V., and Vaia R. J. Phys.-Condens. Matter 10 (1998) 417
9. Cao J., and Voth G.A. J. Chem. Phys. 101 (1994) 6168
10. Pavese M., and Voth G.A. Chem. Phys. Lett. 249 (1996) 231
11. Cao J., and Voth G.A. Chem. Phys. Lett. 261 (1996) 111
12. Sun X., and Miller W.H. J. Chem. Phys. 110 (1999) 6635
13. Wang H., Toss M., Sorge K.L., Gelabert R., Gimenez X., and Miller W.H. J. Chem. Phys. 114 (2001) 2562
14. Elran Y., and Brumer P. J. Chem. Phys. 121 (2004) 2673
15. Ohnishi A., and Randrup J. Phys. Rev. A 55 (1997) 3315
16. Silvera I.F., and Godman V.V. J. Chem. Phys. 69 (1978) 4209
17. Tang K.T., and Toennies J.P. J. Chem. Phys. 118 (2003) 4976
18. Thanh N.T., Thuy T.T., and Minh N.H. Commun. Phys. 8 (1998) 159
19. Pelster A., and Weissbach F. In: Janke W., Pelster A., Schmidt H.-J., and Bachmann M. (Eds). Fluctuating Paths and Fields (2001), World Scientific
20. Kleinert H., Pelster A., and Bachmann M. Phys. Rev. E 60 (1999) 2510
21. Bardeen C.J., et al. J. Chem. Phys. 107 (1997) 8486
22. Jimenez S., Pasquarello A., Car R., and Chergui M. Chem. Phys. 233 (1998) 343
23. Jimenez S., Chergui M., Rojas-Lorenzo G., and Rubayo-Soneira J. J. Chem. Phys. 120 (2001) 5264
24. Vigliotti F., Bonacina L., Chergui M., Rojas-Lorenzo G., and Rubayo-Soneira J. Chem. Phys. Lett. 362 (2002) 31
25. Rojas-Lorenzo G., Rubayo-Soneira J., Vigliotti F., and Chergui M. Phys. Rev. B 67 (2003) 115119
26. Castro-Palacios J.C., Velázquez L., Rojas-Lorenzo G., and Rubayo-Soneira J. Eur. Phys. J. D 25 (2003) 149
27. L. Bonacina, Ph.D. Thesis, EPFL, Lausanne, 2004.
28. Hansen J.P., and McDonald I.R. Theory of Simple Liquids (1986), Academic Press, London
29. In: Klein M.L., and Venables V.A. (Eds). Rare Gas Solids (1977), Academic Press, New York
30. Ohnishi A., and Randrup J. Nucl. Phys. A 565 (1993) 474
31. Scharf D., Martyna G.J., Li D.H., Voth G.A., and Klein M.L. J. Chem. Phys. 99 (1993) 9013