Free energy landscape from path-sampling: application to the structural transition in LJ38
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G. Adjanor | F. Calvo | M. Athènes | F. Calvo | M. Athènes | G. Adjanor
[1] D. Landau,et al. Efficient, multiple-range random walk algorithm to calculate the density of states. , 2000, Physical review letters.
[2] D. Kofke,et al. Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulation. , 2005, The Journal of chemical physics.
[3] Vladimir A Mandelshtam,et al. Quantum statistical mechanics with Gaussians: equilibrium properties of van der Waals clusters. , 2004, The Journal of chemical physics.
[4] David J. Wales,et al. Some further applications of discrete path sampling to cluster isomerization , 2004 .
[5] G. Crooks. Path-ensemble averages in systems driven far from equilibrium , 1999, cond-mat/9908420.
[6] C. Dellago,et al. Transition path sampling and the calculation of rate constants , 1998 .
[7] B. Berg,et al. Multicanonical algorithms for first order phase transitions , 1991 .
[8] M. Athènes. Computation of a chemical potential using a residence weight algorithm. , 2002, Physical review. E, Statistical, nonlinear, and soft matter physics.
[9] Y. Kuzovlev,et al. Nonlinear fluctuation-dissipation relations and stochastic models in nonequilibrium thermodynamics: II. Kinetic potential and variational principles for nonlinear irreversible processes , 1981 .
[10] D. Ceperley. Path integrals in the theory of condensed helium , 1995 .
[11] F. Stillinger. Exponential multiplicity of inherent structures , 1999 .
[12] G. Parisi,et al. Simulated tempering: a new Monte Carlo scheme , 1992, hep-lat/9205018.
[13] D. Wales. Discrete path sampling , 2002 .
[14] E. Keramidas. Computing science and statistics : proceedings of the 23rd Symposium on the Interface, Seattle, Washington, April 21-24, 1991 ; Interface '91 , 1991 .
[15] Jonathan P. K. Doye,et al. Entropic tempering: A method for overcoming quasiergodicity in simulation , 2000 .
[16] D. L. Freeman,et al. Phase changes in 38-atom Lennard-Jones clusters. I. A parallel tempering study in the canonical ensemble , 2000, physics/0003068.
[17] F. Calvo,et al. All-exchanges parallel tempering. , 2005, The Journal of chemical physics.
[18] J. Doye,et al. Equilibrium properties of clusters in the harmonic superposition approximation , 2002 .
[19] F. Calvo,et al. Performances of Wang-Landau algorithms for continuous systems. , 2006, Physical review. E, Statistical, nonlinear, and soft matter physics.
[20] J. Jortner. Cluster size effects , 1992 .
[21] G. Torrie,et al. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling , 1977 .
[22] Jonathan P. K. Doye,et al. Calculation of thermodynamic properties of small Lennard‐Jones clusters incorporating anharmonicity , 1995 .
[23] Watanabe,et al. Direct dynamical calculation of entropy and free energy by adiabatic switching. , 1990, Physical review letters.
[24] Daan Frenkel,et al. Configurational bias Monte Carlo: a new sampling scheme for flexible chains , 1992 .
[25] Jonathan P. K. Doye,et al. Characterization of anharmonicities on complex potential energy surfaces: Perturbation theory and simulation , 2001 .
[26] Yuji Sugita,et al. Replica-exchange multicanonical algorithm and multicanonical replica-exchange method for simulating systems with rough energy landscape , 2000, cond-mat/0009119.
[27] David J. Wales,et al. Coexistence in small inert gas clusters , 1993 .
[28] P. Steinhardt,et al. Bond-orientational order in liquids and glasses , 1983 .
[29] C. Jarzynski. Nonequilibrium Equality for Free Energy Differences , 1996, cond-mat/9610209.
[30] Joost VandeVondele,et al. Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials , 2000 .
[31] G. Ciccotti,et al. Constrained reaction coordinate dynamics for the simulation of rare events , 1989 .
[32] J. Doye,et al. THE DOUBLE-FUNNEL ENERGY LANDSCAPE OF THE 38-ATOM LENNARD-JONES CLUSTER , 1998, cond-mat/9808265.
[33] Berg,et al. Multicanonical ensemble: A new approach to simulate first-order phase transitions. , 1992, Physical review letters.
[34] J. Doye,et al. Structural relaxation in atomic clusters: master equation dynamics. , 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.
[35] Y. Sugita,et al. Multidimensional replica-exchange method for free-energy calculations , 2000, cond-mat/0009120.
[36] J. Pablo,et al. Multicanonical parallel tempering , 2002, cond-mat/0201179.
[37] M. Athènes,et al. Gibbs free-energy estimates from direct path-sampling computations. , 2005, The Journal of chemical physics.
[38] Jonathan Doye,et al. Thermodynamics of Global Optimization , 1998 .
[39] M. Athènes. A path-sampling scheme for computing thermodynamic properties of a many-body system in a generalized ensemble , 2004 .
[40] David J Wales,et al. Equilibrium thermodynamics from basin-sampling. , 2006, The Journal of chemical physics.
[41] C. Dellago,et al. Transition Path Sampling , 2005 .
[42] F. Calvo,et al. Sampling along reaction coordinates with the Wang-Landau method , 2002, cond-mat/0205428.