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Volumn 468, Issue 2137, 2012, Pages 2-17

The inefficiency of re-weighted sampling and the curse of system size in high-order path integration

Author keywords

High order path integrals; Re weighting; Statistical sampling

Indexed keywords

PROBABILITY DENSITY FUNCTION; PROBABILITY DISTRIBUTIONS; QUANTUM THEORY;

EID: 84855997936     PISSN: 13645021     EISSN: 14712946     Source Type: Journal    
DOI: 10.1098/rspa.2011.0413     Document Type: Conference Paper
Times cited : (50)

References (29)
  • 2
    • 67650477115 scopus 로고    scopus 로고
    • Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics
    • doi:10.1002/ jcc.21305)
    • Bonomi, M., Barducci, A. & Parrinello, M. 2009 Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics. J. Comp. Chem. 30, 1615-1621. (doi:10.1002/ jcc.21305)
    • (2009) J. Comp. Chem. , vol.30 , pp. 1615-1621
    • Bonomi, M.1    Barducci, A.2    Parrinello, M.3
  • 3
    • 33846086933 scopus 로고    scopus 로고
    • Canonical sampling through velocity rescaling
    • doi:10.1063/1.2408420)
    • Bussi, G., Donadio, D. & Parrinello, M. 2007 Canonical sampling through velocity rescaling. J. Chem. Phys. 126, 014101. (doi:10.1063/1.2408420)
    • (2007) J. Chem. Phys. , vol.126 , pp. 014101
    • Bussi, G.1    Donadio, D.2    Parrinello, M.3
  • 4
    • 11944260941 scopus 로고
    • Path integrals in the theory of condensed helium
    • doi:10.1103/RevModPhys.67.279)
    • Ceperley, D. M. 1995 Path integrals in the theory of condensed helium. Rev. Mod. Phys. 67, 279-355. (doi:10.1103/RevModPhys.67.279)
    • (1995) Rev. Mod. Phys. , vol.67 , pp. 279-355
    • Ceperley, D.M.1
  • 5
    • 77957738954 scopus 로고    scopus 로고
    • Efficient stochastic thermostatting of path integral molecular dynamics
    • doi:10.1063/1.3489925)
    • Ceriotti, M., Parrinello, M., Markland, T. E. & Manolopoulos, D. E. 2010 Efficient stochastic thermostatting of path integral molecular dynamics. J. Chem. Phys. 133, 124104. (doi:10.1063/1.3489925)
    • (2010) J. Chem. Phys. , vol.133 , pp. 124104
    • Ceriotti, M.1    Parrinello, M.2    Markland, T.E.3    Manolopoulos, D.E.4
  • 6
    • 79952078721 scopus 로고    scopus 로고
    • Accelerating the convergence of path integral dynamics with a generalized Langevin equation
    • doi:10.1063/1.3556661)
    • Ceriotti, M., Manolopoulos, D. E. & Parrinello, M. 2011 Accelerating the convergence of path integral dynamics with a generalized Langevin equation. J. Chem. Phys. 134, 084104. (doi:10.1063/1.3556661)
    • (2011) J. Chem. Phys. , vol.134 , pp. 084104
    • Ceriotti, M.1    Manolopoulos, D.E.2    Parrinello, M.3
  • 7
    • 33645931176 scopus 로고
    • Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
    • doi:10.1063/1.441588
    • Chandler, D. & Wolynes, P. G. 1981 Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids. J. Chem. Phys. 74, 4078-4095. (doi:10.1063/ 1.441588)
    • (1981) J. Chem. Phys. , vol.74 , pp. 4078-4095
    • Chandler, D.1    Wolynes, P.G.2
  • 9
    • 33747492396 scopus 로고    scopus 로고
    • A fundamental theorem on the structure of symplectic integrators
    • DOI 10.1016/j.physleta.2006.02.004, PII S0375960106002143
    • Chin, S. A. 2006 A fundamental theorem on the structure of symplectic integrators. Phys. Lett. A 354, 373-376. (doi:10.1016/j.physleta.2006.02.004) (Pubitemid 44255760)
    • (2006) Physics Letters, Section A: General, Atomic and Solid State Physics , vol.354 , Issue.5-6 , pp. 373-376
    • Chin, S.A.1
  • 10
    • 4243137056 scopus 로고
    • Hybrid monte carlo
    • doi:10.1016/0370-2693(87)91197-X)
    • Duane, S., Kennedy, A. D., Pendleton, B. J. & Roweth, D. 1987 Hybrid Monte Carlo. Phys. Lett. B 195, 216-222. (doi:10.1016/0370-2693(87)91197-X)
    • (1987) Phys. Lett. B , vol.195 , pp. 216-222
    • Duane, S.1    Kennedy, A.D.2    Pendleton, B.J.3    Roweth, D.4
  • 11
    • 84887135566 scopus 로고
    • The sum of log-normal probability distributions in scatter transmission systems
    • doi:10.1109/TCOM.1960.1097606)
    • Fenton, L. 1960 The sum of log-normal probability distributions in scatter transmission systems. IRE Trans. Comm. Syst. 8, 57-67. (doi:10.1109/TCOM.1960.1097606)
    • (1960) IRE Trans. Comm. Syst. , vol.8 , pp. 57-67
    • Fenton, L.1
  • 13
    • 0037118119 scopus 로고    scopus 로고
    • A New method to study lattice QCD at finite temperature and chemical potential
    • doi:10.1016/S0370-2693(02)01583-6)
    • Fodor, Z. & Katz, S. D. 2002 A New method to study lattice QCD at finite temperature and chemical potential. Phys. Lett. B 534, 87-92. (doi:10.1016/S0370-2693(02)01583-6)
    • (2002) Phys. Lett. B , vol.534 , pp. 87-92
    • Fodor, Z.1    Katz, S.D.2
  • 15
    • 67650770626 scopus 로고    scopus 로고
    • Competing quantum effects in the dynamics of a flexible water model
    • doi:10.1063/1.3167790)
    • Habershon, S., Markland, T. E. & Manolopoulos, D. E. 2009 Competing quantum effects in the dynamics of a flexible water model. J. Chem. Phys. 131, 024501. (doi:10.1063/1.3167790)
    • (2009) J. Chem. Phys. , vol.131 , pp. 024501
    • Habershon, S.1    Markland, T.E.2    Manolopoulos, D.E.3
  • 16
    • 77956890234 scopus 로고
    • Monte carlo sampling methods using Markov chains and their applications
    • doi:10.1093/biomet/57.1.97)
    • Hastings, W. K. 1970 Monte carlo sampling methods using Markov chains and their applications. Biometrika 57, 97-109. (doi:10.1093/biomet/57.1.97)
    • (1970) Biometrika , vol.57 , pp. 97-109
    • Hastings, W.K.1
  • 17
    • 0035505130 scopus 로고    scopus 로고
    • Applications of higher order composite factorization schemes in imaginary time path integral simulations
    • DOI 10.1063/1.1410117
    • Jang, S., Jang, S. & Voth, G. A. 2001 Applications of higher order composite factorization schemes in imaginary time path integral simulations. J. Chem. Phys. 115, 7832-7842. (doi:10.1063/ 1.1410117) (Pubitemid 33080501)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.17 , pp. 7832-7842
    • Jang, S.1    Jang, S.2    Voth, G.A.3
  • 18
    • 84986519238 scopus 로고
    • The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
    • doi:10.1002/jcc.540130812)
    • Kumar, S., Rosenberg, J. M., Bouzida, D., Swendsen, R. H. & Kollman, P. A. 1992 The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method. J. Comp. Chem. 13, 1011-1021. (doi:10.1002/jcc.540130812)
    • (1992) J. Comp. Chem. , vol.13 , pp. 1011-1021
    • Kumar, S.1    Rosenberg, J.M.2    Bouzida, D.3    Swendsen, R.H.4    Kollman, P.A.5
  • 19
    • 0001602438 scopus 로고
    • High-order correction to the Trotter expansion for use in computer simulation
    • doi:10.1063/1.452653)
    • Li, X.-P. & Broughton, J. Q. 1987 High-order correction to the Trotter expansion for use in computer simulation. J. Chem. Phys. 86, 5094-5100. (doi:10.1063/1.452653)
    • (1987) J. Chem. Phys. , vol.86 , pp. 5094-5100
    • Li, X.-P.1    Broughton, J.Q.2
  • 20
    • 53549133093 scopus 로고    scopus 로고
    • A refined ring polymer contraction scheme for systems with electrostatic interactions
    • doi:10.1016/ j.cplett.2008.09.019)
    • Markland, T. E. & Manolopoulos, D. E. 2008 A refined ring polymer contraction scheme for systems with electrostatic interactions. Chem. Phys. Lett. 464, 256-261. (doi:10.1016/ j.cplett.2008.09.019)
    • (2008) Chem. Phys. Lett. , vol.464 , pp. 256-261
    • Markland, T.E.1    Manolopoulos, D.E.2
  • 21
  • 22
    • 33748578711 scopus 로고
    • Study of an F center in molten KCl
    • doi:10.1063/1.446740)
    • Parrinello, M. & Rahman, A. 1984 Study of an F center in molten KCl. J. Chem. Phys. 80, 860-867. (doi:10.1063/1.446740)
    • (1984) J. Chem. Phys. , vol.80 , pp. 860-867
    • Parrinello, M.1    Rahman, A.2
  • 23
    • 77955577540 scopus 로고    scopus 로고
    • Good practices in free-energy calculations
    • doi:10.1021/jp102971x)
    • Pohorille, A., Jarzynski, C. & Chipot, C. 2010 Good practices in free-energy calculations. J. Phys. Chem. B 114, 10 235-10 253. (doi:10.1021/jp102971x)
    • (2010) J. Phys. Chem. B , vol.114 , pp. 10235-10253
    • Pohorille, A.1    Jarzynski, C.2    Chipot, C.3
  • 24
    • 0347949907 scopus 로고    scopus 로고
    • Heat capacity estimators for random series path-integral methods by finite difference schemes
    • doi:10.1063/1.1625366)
    • Predescu, C., Sabo, D., Doll, J. D. & Freeman, D. L. 2003 Heat capacity estimators for random series path-integral methods by finite difference schemes. J. Chem. Phys. 119, 12 119-12 128. (doi:10.1063/1.1625366)
    • (2003) J. Chem. Phys. , vol.119 , pp. 12119-12128
    • Predescu, C.1    Sabo, D.2    Doll, J.D.3    Freeman, D.L.4
  • 26
    • 0003053548 scopus 로고
    • Bayesian computation via the Gibbs sampler and related Markov chain Monte Carlo methods
    • Smith, A. F. M. & Roberts, G. O. 1993 Bayesian computation via the Gibbs sampler and related Markov chain Monte Carlo methods. J. R. Stat. Soc. B 55, 3-23.
    • (1993) J. R. Stat. Soc. B , vol.55 , pp. 3-23
    • Smith, A.F.M.1    Roberts, G.O.2
  • 27
    • 4243960934 scopus 로고
    • Hybrid exponential product formulas for unbounded operators with possible applications to Monte Carlo simulations
    • doi:10.1016/0375- 9601(95)00266-6)
    • Suzuki, M. 1995 Hybrid exponential product formulas for unbounded operators with possible applications to Monte Carlo simulations. Phys. Lett. A 201, 425-428. (doi:10.1016/0375- 9601(95)00266-6)
    • (1995) Phys. Lett. A , vol.201 , pp. 425-428
    • Suzuki, M.1
  • 28
    • 2842574881 scopus 로고
    • Monte Carlo calculation of quantum systems. II. Higher order correction
    • doi:10.1143/JPSJ.53.3765)
    • Takahashi, M. & Imada, M. 1984 Monte Carlo calculation of quantum systems. II. Higher order correction. J. Phys. Soc. Jpn. 53, 3765-3769. (doi:10.1143/JPSJ.53.3765)
    • (1984) J. Phys. Soc. Jpn. , vol.53 , pp. 3765-3769
    • Takahashi, M.1    Imada, M.2
  • 29
    • 25144491602 scopus 로고    scopus 로고
    • Path-integral virial estimator based on the scaling of fluctuation coordinates: Application to quantum clusters with fourth-order propagators
    • doi:10.1063/1.2013257)
    • Yamamoto, T. M. 2005 Path-integral virial estimator based on the scaling of fluctuation coordinates: Application to quantum clusters with fourth-order propagators. J. Chem. Phys. 123, 104101. (doi:10.1063/1.2013257)
    • (2005) J. Chem. Phys. , vol.123 , pp. 104101
    • Yamamoto, T.M.1


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