Self-learning metabasin escape algorithm for supercooled liquids

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 86, Issue 1, 2012, Pages

  Cao, Penghui ^a   Li, Minghai ^a   Heugle, Ravi J ^a   Park, Harold S ^a   Lin, Xi ^a  

^a Boston University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM IMPLEMENTATION; COMPUTATIONAL COSTS; CONFIGURATIONAL SPACES; CORRELATION LENGTHS; LENNARD-JONES LIQUIDS; METABASINS; NATURAL CONSEQUENCES; PENALTY FUNCTION; SCALING COEFFICIENTS; SELF-LEARNING; SPATIAL LOCATION; SUPERCOOLED LIQUIDS; SYSTEM TEMPERATURE;

CRYOGENIC LIQUIDS; QUANTUM CHEMISTRY; SUPERCOOLING;

ALGORITHMS;

EID: 84864749473     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.86.016710     Document Type: Article

References (51)

1. P. W. Anderson, Science 0036-8075 10.1126/science.267.5204.1609-a 267, 1609 (1995);
2. C. A. Angell, Science SCIEAS 0036-8075 10.1126/science.267.5206.1924 267, 1924 (1995).
3. F. H. Stillinger, Science SCIEAS 0036-8075 10.1126/science.267.5206.1935 267, 1935 (1995).
4. L. Berthier and G. Biroli, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.83.587 83, 587 (2011).
5. C. A. Angell, J. Phys. Chem. Solids 0022-3697 10.1016/0022-3697(88)90002- 9 49, 863 (1988). (Pubitemid 18653915)
6. T. R. Kirkpatrick and P. G. Wolynes, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.35.3072 35, 3072 (1987).
7. V. Lubchenko and P. G. Wolynes, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.58.032806.104653 58, 235 (2007). (Pubitemid 46880966)
8. T. V. Ramakrishnan and M. Yussouff, Phys. Rev. B 1098-0121 10.1103/PhysRevB.19.2775 8, 2775 (1979).
9. Y. Singh, J. P. Stoessel, and P. G. Wolynes, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.54.1059 54, 1059 (1985).
10. U. Bengtzelius, W. Gotze, and A. Sjolander, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/17/33/005 17, 5915 (1984);
11. S. P. Das, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.76.785 76, 785 (2004). (Pubitemid 40180192)
12. E. Leutheusser, Phys. Rev. A 1050-2947 10.1103/PhysRevA.29.2765 29, 9 (1984).
13. J. Gross and M. Mezard, Nucl. Phys. B NUPBBO 0550-3213 10.1016/0550-3213(84)90237-2 240, 431 (1984).
14. S. F. Edwards and P. W. Anderson, J. Phys. F JPFMAT 0305-4608 10.1088/0305-4608/5/5/017 5, 965 (1975).
15. T. R. Kirkpatrick and D. Thirumalai, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.58.2091 58, 2091 (1987).
16. J. C. Dyre, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.78.953 78, 953 (2006). (Pubitemid 44496728)
17. A. W. Kauzmann, Chem. Rev. CHREAY 0009-2665 10.1021/cr60135a002 43, 219 (1948).
18. T. R. Kirkpatrick, D. Thirumalai, and P. G. Wolynes, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.40.1045 40, 1045 (1989).
19. L. Berthier, G. Biroli, J.-P. Bouchaud, L. Cipelletti, D. E. Masri, D. L'Hôte, F. Ladieu, and M. Pierno, Science SCIEAS 0036-8075 10.1126/science.1120714 310, 1797 (2005). (Pubitemid 41818947)
20. M. D. Ediger, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.51.1.99 51, 99 (2000).
21. R. Zwanzig, Nonequilirium Statistical Mechanics (Oxford University Press, Oxford, 2001).
22. A. Heuer, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/ 20/37/373101 20, 373101 (2008);
23. D. J. Wales and H. A. Scheraga, Science SCIEAS 0036-8075 10.1126/science.285.5432.1368 285, 1368 (1999); (Pubitemid 29411661)
24. D. J. Wales, Int. Rev. Phys. Chem. IRPCDL 0144-235X 10.1080/ 01442350600676921 25, 237 (2006).
25. A. F. Voter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78. 3908 78, 3908 (1997).
26. R. Elber and M. Karplus, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(87)80576-6 139, 375 (1987);
27. G. Henkelman, G. Johannesson, and H. Jónsson, in Progress on Theoretical Chemistry, edited by, S. D. Schwartz, (Kluwer Academic Publishers, Dordrecht, 2000), p. 269.
28. E. A. Carter, G. Ciccottia, J. T. Hynesa, and R. Kapralb, Chem. Phys. Lett. 10.1016/S0009-2614(89)87314-2 156, 123 (1989).
29. A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.202427399 99, 12562 (2002).
30. W. E, W. Ren, and E. Vanden-Eijnden, Phys. Rev. B 1098-0121 10.1103/PhysRevB.66.052301 66, 052301 (2002).
31. H. Jonsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. J. Berne, (World Scientific, Singapore, 1998), p. 385.
32. G. Henkelman and H. Jónsson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480097 111, 7010 (1999).
33. A. Kushima, X. Lin, J. Li, J. Eapen, J. C. Mauro, X.-F. Qian, D. Phong, and S. Yip, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3139006 130, 224504 (2009).
34. J. Li, A. Kushima, J. Eapen, X. Lin, X. Qian, J. Mauro, P. Diep, and S. Yip, PLoS ONE 10.1371/journal.pone.0017909 6, e17909 (2011).
35. A. Kushima, X. Lin, J. Li, X.-F. Qian, J. Eapen, J. C. Mauro, D. Phong, and S. Yip, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3243854 131, 164505 (2009).
36. A. Kushima, X. Lin, and S. Yip, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/50/504104 21, 504104 (2009).
37. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes, 2nd ed. (Cambridge University Press, Cambridge, 1992).
38. F. Wang and D. P. Landau, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.2050 86, 2050 (2001). (Pubitemid 32254758)
39. T. T. Lau, A. Kushima, and S. Yip, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.175501 104, 175501 (2010).
40. Y. Fan, A. Kushima, S. Yip, and B. Yildiz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.125501 106, 125501 (2011).
41. W. Kob, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/ 10/003 11, R85 (1999);
42. G. A. Appignanesi, J. A. R. Fris, R. A. Montani, and W. Kob, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96.057801 96, 057801 (2006). (Pubitemid 43273474)
43. W. Kob and H. C. Andersen, Phys. Rev. E PLEEE8 1539-3755 10.1103/PhysRevE.51.4626 51, 4626 (1995).
44. R. Peierls, Proc. Phys. Soc., London PRSLAZ 0370-1328 10.1088/0959-5309/52/1/305 52, 34 (1940).
45. S. Sastry, P. G. Debenedetti, and F. H. Stillinger, Nature (London) 0028-0836 10.1038/31146 393, 554 (1998). (Pubitemid 28319239)
46. W. Kob, S. Roldan-Vargas, and L. Berthier, Nat. Phys. 1745-2473 10.1038/nphys2133 8, 164 (2012).
47. G. Adam and J. H. Gibbs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1696442 43, 139 (1965).
48. X. Xia and P. G. Wolynes, Proc. Natl. Acad. Sci., USA 0027-8424 10.1073/pnas.97.7.2990 97, 2990 (1999).
49. W. L. Johnson and K. Samwer, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.95.195501 95, 195501 (2005). (Pubitemid 41782103)
50. S. G. Mayr, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.97.195501 97, 195501 (2006). (Pubitemid 44707962)
51. U. Tacht, M. Wilhelm, A. Heuer, H. Feng, K. Schmidt-Rohr, and H. W. Spiess, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.2727 81, 2727 (1998).