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Volumn 127, Issue 8, 2007, Pages

Acceleration of Monte Carlo simulations through spatial updating in the grand canonical ensemble

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CONTINUUM MECHANICS; DOMAIN DECOMPOSITION METHODS; FLUID MECHANICS; RANDOM PROCESSES;

EID: 34548440353     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2759923     Document Type: Article
Times cited : (9)

References (46)
  • 6
    • 32644457251 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2168455
    • R. Ren and G. Orkoulas, J. Chem. Phys. 0021-9606 10.1063/1.2168455 124, 064109 (2006).
    • (2006) J. Chem. Phys. , vol.124 , pp. 064109
    • Ren, R.1    Orkoulas, G.2
  • 7
    • 33947367334 scopus 로고    scopus 로고
    • 0026-8976 10.1080/00268970601143341
    • R. Ren, C. J. O'Keeffe, and G. Orkoulas, Mol. Phys. 0026-8976 10.1080/00268970601143341 105, 231 (2007); R. Ren, C. J. O'Keeffe, and G. Orkoulas, Int. J. Thermophys. 28, 520 (2007).
    • (2007) Mol. Phys. , vol.105 , pp. 231
    • Ren, R.1    O'Keeffe, C.J.2    Orkoulas, G.3
  • 8
    • 34250678893 scopus 로고    scopus 로고
    • R. Ren, C. J. O'Keeffe, and G. Orkoulas, Mol. Phys. 0026-8976 10.1080/00268970601143341 105, 231 (2007); R. Ren, C. J. O'Keeffe, and G. Orkoulas, Int. J. Thermophys. 28, 520 (2007).
    • (2007) Int. J. Thermophys. , vol.28 , pp. 520
    • Ren, R.1    O'Keeffe, C.J.2    Orkoulas, G.3
  • 9
    • 0000704106 scopus 로고
    • 0031-899X 10.1103/PhysRev.87.410
    • T. D. Lee and C. N. Yang, Phys. Rev. 0031-899X 10.1103/PhysRev.87.410 87, 410 (1952); K. Huang, Statistical Mechanics (Wiley, New York, 1963).
    • (1952) Phys. Rev. , vol.87 , pp. 410
    • Lee, T.D.1    Yang, C.N.2
  • 10
    • 0003527974 scopus 로고
    • Wiley, New York
    • T. D. Lee and C. N. Yang, Phys. Rev. 0031-899X 10.1103/PhysRev.87.410 87, 410 (1952); K. Huang, Statistical Mechanics (Wiley, New York, 1963).
    • (1963) Statistical Mechanics
    • Huang, K.1
  • 11
    • 11944252503 scopus 로고
    • 0031-9007 10.1103/PhysRevLett.68.193
    • A. D. Bruce and N. B. Wilding, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.68.193 68, 193 (1992).
    • (1992) Phys. Rev. Lett. , vol.68 , pp. 193
    • Bruce, A.D.1    Wilding, N.B.2
  • 13
    • 21244444992 scopus 로고    scopus 로고
    • 0010-4655 10.1016/j.cpc.2005.03.066
    • Y. C. Kim and M. E. Fisher, Comput. Phys. Commun. 0010-4655 10.1016/j.cpc.2005.03.066 169, 295 (2005).
    • (2005) Comput. Phys. Commun. , vol.169 , pp. 295
    • Kim, Y.C.1    Fisher, M.E.2
  • 14
    • 33747349191 scopus 로고
    • 0031-9007 10.1103/PhysRevLett.58.86
    • R. H. Swendsen and J. -S. Wang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.58.86 58, 86 (1987); U. Wolff, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.62.361 62, 361 (1989); G. T. Barkema and J. F. Marko, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.71.2070 71, 2070 (1993); E. Luijten and H. W. J. Blöte, Int. J. Mod. Phys. C 0129-1831 10.1142/S0129183195000265 6, 359 (1995).
    • (1987) Phys. Rev. Lett. , vol.58 , pp. 86
    • Swendsen, R.H.1    Wang, J.-S.2
  • 15
    • 5244336186 scopus 로고
    • 0031-9007 10.1103/PhysRevLett.62.361
    • R. H. Swendsen and J. -S. Wang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.58.86 58, 86 (1987); U. Wolff, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.62.361 62, 361 (1989); G. T. Barkema and J. F. Marko, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.71.2070 71, 2070 (1993); E. Luijten and H. W. J. Blöte, Int. J. Mod. Phys. C 0129-1831 10.1142/S0129183195000265 6, 359 (1995).
    • (1989) Phys. Rev. Lett. , vol.62 , pp. 361
    • Wolff, U.1
  • 16
    • 3042958567 scopus 로고
    • 0031-9007 10.1103/PhysRevLett.71.2070
    • R. H. Swendsen and J. -S. Wang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.58.86 58, 86 (1987); U. Wolff, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.62.361 62, 361 (1989); G. T. Barkema and J. F. Marko, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.71.2070 71, 2070 (1993); E. Luijten and H. W. J. Blöte, Int. J. Mod. Phys. C 0129-1831 10.1142/S0129183195000265 6, 359 (1995).
    • (1993) Phys. Rev. Lett. , vol.71 , pp. 2070
    • Barkema, G.T.1    Marko, J.F.2
  • 17
    • 33747349191 scopus 로고
    • 0129-1831 10.1142/S0129183195000265
    • R. H. Swendsen and J. -S. Wang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.58.86 58, 86 (1987); U. Wolff, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.62.361 62, 361 (1989); G. T. Barkema and J. F. Marko, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.71.2070 71, 2070 (1993); E. Luijten and H. W. J. Blöte, Int. J. Mod. Phys. C 0129-1831 10.1142/S0129183195000265 6, 359 (1995).
    • (1995) Int. J. Mod. Phys. C , vol.6 , pp. 359
    • Luijten, E.1    Blöte, H.W.J.2
  • 18
    • 3843097430 scopus 로고
    • 0556-2821 10.1103/PhysRevD.40.2035
    • J. Goodman and A. D. Sokal, Phys. Rev. D 0556-2821 10.1103/PhysRevD.40. 2035 40, 2035 (1989); D. Kandel, E. Domany, and A. Brandt, Phys. Rev. B 0163-1829 10.1103/PhysRevB.40.330 40, 330 (1989).
    • (1989) Phys. Rev. D , vol.40 , pp. 2035
    • Goodman, J.1    Sokal, A.D.2
  • 19
    • 0004942462 scopus 로고
    • 0163-1829 10.1103/PhysRevB.40.330
    • J. Goodman and A. D. Sokal, Phys. Rev. D 0556-2821 10.1103/PhysRevD.40. 2035 40, 2035 (1989); D. Kandel, E. Domany, and A. Brandt, Phys. Rev. B 0163-1829 10.1103/PhysRevB.40.330 40, 330 (1989).
    • (1989) Phys. Rev. B , vol.40 , pp. 330
    • Kandel, D.1    Domany, E.2    Brandt, A.3
  • 20
    • 0037426176 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1543582
    • A. E. Ismail, G. C. Rutledge, and G. Stephanopoulos, J. Chem. Phys. 0021-9606 10.1063/1.1543582 118, 4424 (2003); M. A. Katsoulakis and D. G. Vlachos, J. Chem. Phys. 0021-9606 10.1063/1.1616513 119, 9412 (2003).
    • (2003) J. Chem. Phys. , vol.118 , pp. 4424
    • Ismail, A.E.1    Rutledge, G.C.2    Stephanopoulos, G.3
  • 21
    • 0345529914 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1616513
    • A. E. Ismail, G. C. Rutledge, and G. Stephanopoulos, J. Chem. Phys. 0021-9606 10.1063/1.1543582 118, 4424 (2003); M. A. Katsoulakis and D. G. Vlachos, J. Chem. Phys. 0021-9606 10.1063/1.1616513 119, 9412 (2003).
    • (2003) J. Chem. Phys. , vol.119 , pp. 9412
    • Katsoulakis, M.A.1    Vlachos, D.G.2
  • 22
    • 0346770907 scopus 로고
    • 0305-4470 10.1088/0305-4470/28/23/001
    • C. Dress and W. Krauth, J. Phys. A 0305-4470 10.1088/0305-4470/28/23/001 28, L597 (1995); J. Liu and E. Luijten, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.92.035504 92, 035504 (2004).
    • (1995) J. Phys. A , vol.28 , pp. 597
    • Dress, C.1    Krauth, W.2
  • 23
    • 1442306896 scopus 로고    scopus 로고
    • 0031-9007 10.1103/PhysRevLett.92.035504
    • C. Dress and W. Krauth, J. Phys. A 0305-4470 10.1088/0305-4470/28/23/001 28, L597 (1995); J. Liu and E. Luijten, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.92.035504 92, 035504 (2004).
    • (2004) Phys. Rev. Lett. , vol.92 , pp. 035504
    • Liu, J.1    Luijten, E.2
  • 27
    • 34548406942 scopus 로고    scopus 로고
    • The statement regarding the eigenvalues of a primitive matrix is often referred to as the Perron-Frobenius theorem, see, e.g., Refs. 17 18.
    • The statement regarding the eigenvalues of a primitive matrix is often referred to as the Perron-Frobenius theorem, see, e.g., Refs..
  • 32
    • 34548386142 scopus 로고    scopus 로고
    • For a lattice gas, a particle "fits" exactly into an elementary cell and the total number of states is precisely M= B! [N! (B-N) !]. For a system of particles of size (δV) 1d, the number of states is less than M due to excluded volume effects. Extending the summation in Eq. to M has no consequences since states with Uj (N) =∞ have zero probability.
    • For a lattice gas, a particle "fits" exactly into an elementary cell and the total number of states is precisely M= B! [N! (B-N) !]. For a system of particles of size (δV) 1d, the number of states is less than M due to excluded volume effects. Extending the summation in Eq. to M has no consequences since states with Uj (N) =∞ have zero probability.
  • 33
    • 0001636185 scopus 로고
    • 0026-8976 10.1080/00268977400102551
    • D. J. Adams, Mol. Phys. 0026-8976 10.1080/00268977400102551 28, 1241 (1974); D. J. Adams, Mol. Phys. 0026-8976 10.1080/00268977500100221 29, 307 (1975).
    • (1974) Mol. Phys. , vol.28 , pp. 1241
    • Adams, D.J.1
  • 34
    • 33744713394 scopus 로고
    • 0026-8976 10.1080/00268977500100221
    • D. J. Adams, Mol. Phys. 0026-8976 10.1080/00268977400102551 28, 1241 (1974); D. J. Adams, Mol. Phys. 0026-8976 10.1080/00268977500100221 29, 307 (1975).
    • (1975) Mol. Phys. , vol.29 , pp. 307
    • Adams, D.J.1
  • 36
    • 34548453118 scopus 로고    scopus 로고
    • In grand canonical simulations, particle displacements are often implemented with probability 1- (a+ + a-). However, particle displacements are not necessary, since insertions and removals cause fluctuations in the system energy also.
    • In grand canonical simulations, particle displacements are often implemented with probability 1- (a+ + a-). However, particle displacements are not necessary, since insertions and removals cause fluctuations in the system energy also.
  • 37
    • 0000366719 scopus 로고
    • 1063-651X 10.1103/PhysRevE.52.602
    • N. B. Wilding, Phys. Rev. E 1063-651X 10.1103/PhysRevE.52.602 52, 602 (1995).
    • (1995) Phys. Rev. e , vol.52 , pp. 602
    • Wilding, N.B.1
  • 38
    • 4243819810 scopus 로고
    • 0031-9007 10.1103/PhysRevLett.61.2635
    • A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.61.2635 61, 2635 (1988); A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.63.1195 63, 1195 (1989).
    • (1988) Phys. Rev. Lett. , vol.61 , pp. 2635
    • Ferrenberg, A.M.1    Swendsen, R.H.2
  • 39
    • 33646987405 scopus 로고
    • 0031-9007 10.1103/PhysRevLett.63.1195
    • A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.61.2635 61, 2635 (1988); A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.63.1195 63, 1195 (1989).
    • (1989) Phys. Rev. Lett. , vol.63 , pp. 1195
    • Ferrenberg, A.M.1    Swendsen, R.H.2
  • 40
    • 0034625278 scopus 로고    scopus 로고
    • 0010-4655 10.1016/S0010-4655(00)00050-3
    • G. S. Heffelfinger, Comput. Phys. Commun. 0010-4655 10.1016/S0010- 4655(00)00050-3 128, 219 (2000).
    • (2000) Comput. Phys. Commun. , vol.128 , pp. 219
    • Heffelfinger, G.S.1
  • 41
    • 34249994375 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2743003
    • R. Ren and G. Orkoulas, J. Chem. Phys. 0021-9606 10.1063/1.2743003 126, 211102 (2007).
    • (2007) J. Chem. Phys. , vol.126 , pp. 211102
    • Ren, R.1    Orkoulas, G.2
  • 42
    • 84947372907 scopus 로고
    • 0026-8976 10.1080/00268979000101591
    • J. I. Siepmann, Mol. Phys. 0026-8976 10.1080/00268979000101591 70, 1145 (1990); D. Frenkel and B. Smit, Mol. Phys. 0026-8976 10.1080/00268979200100761 75, 983 (1992); J. J. de Pablo, M. Laso, and U. W. Sutter, J. Chem. Phys. 0021-9606 10.1063/1.462658 96, 6157 (1992).
    • (1990) Mol. Phys. , vol.70 , pp. 1145
    • Siepmann, J.I.1
  • 43
    • 84946322580 scopus 로고
    • 0026-8976 10.1080/00268979200100761
    • J. I. Siepmann, Mol. Phys. 0026-8976 10.1080/00268979000101591 70, 1145 (1990); D. Frenkel and B. Smit, Mol. Phys. 0026-8976 10.1080/00268979200100761 75, 983 (1992); J. J. de Pablo, M. Laso, and U. W. Sutter, J. Chem. Phys. 0021-9606 10.1063/1.462658 96, 6157 (1992).
    • (1992) Mol. Phys. , vol.75 , pp. 983
    • Frenkel, D.1    Smit, B.2
  • 44
    • 0004265547 scopus 로고
    • 0021-9606 10.1063/1.462658
    • J. I. Siepmann, Mol. Phys. 0026-8976 10.1080/00268979000101591 70, 1145 (1990); D. Frenkel and B. Smit, Mol. Phys. 0026-8976 10.1080/00268979200100761 75, 983 (1992); J. J. de Pablo, M. Laso, and U. W. Sutter, J. Chem. Phys. 0021-9606 10.1063/1.462658 96, 6157 (1992).
    • (1992) J. Chem. Phys. , vol.96 , pp. 6157
    • De Pablo, J.J.1    Laso, M.2    Sutter, U.W.3
  • 46
    • 0001293306 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.467770 0021-9606 10.1063/1.477798
    • G. Orkoulas and A. Z. Panagiotopoulos, J. Chem. Phys. 0021-9606 10.1063/1.477798 110, 1581 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 1581
    • Orkoulas, G.1    Panagiotopoulos, A.Z.2


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