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Published Articles >> Table of Contents >> Abstract
May/June 2000 (Vol. 2, No. 3)
pp. 88-96
Efficient free-energy calculations by the simulation of nonequilibrium processes
Maurice de Koning
Wei Cai
Alex Antonelli
Sidney Yip
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DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/5992.841802
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| Abstract |
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Along with the impressive progress of computer technology over the past three decades, computational physics has evolved into a dynamic discipline that plays an important role in many different fields. Its contribution has been particularly profound in the areas of condensed-matter physics, chemistry, and materials science, where most problems involve complex many-body systems. In the overwhelming majority of cases it is impossible to obtain analytical solutions to these problems, and numerical techniques are generally the only realistic option.
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 References
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[1] M. de Koning, A. Antonelli, and S. Yip, "Optimized Free-Energy Evaluation Using a Single Reversible-Scaling Simulation," Physical Rev. Letters, Vol. 83, No. 20, 1999, pp. 3973-3977.
[2] D. Frenkel and B. Smit, Understanding Molecular Simulation, Academic Press, San Diego, 1996.
[3] M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, UK, 1990.
[4] J.M. Thijssen,Computational Physics, Cambridge Univ. Press, New York, 1999, pp. 175-193.
[5] M.E.J. Newman and G.T. Barkema, Monte Carlo Methods in Statistical Physics, Oxford Univ. Press, Oxford, UK, 1999.
[6] D. Frenkel, "Free Energy Computation and First-Order Phase Transitions," Molecular Dynamics Simulation of Statistical Mechanical Systems, G. Ciccotti and W.G. Hoover, eds., Proc. Enrico Fermi Int'l School of Physics, Vol. 97, North-Holland, Amsterdam, 1986, pp. 151-188.
[7] H.B. Callen, Thermodynamics and an Introduction to Thermostatistics, John Wiley&Sons, New York, 1985.
[8] A.M. Ferrenberg and R.H. Swenden, "New Monte Carlo Technique for Studying Phase Transitions," Physical Rev. Letters, Vol. 61, No. 23, 1988, pp. 2635-2638.
[9] J.M. Rickman and S.R. Phillpot, "Temperature Dependence of Thermodynamic Quantities from Simulations at a Single Temperature," Physical Rev. Letters, Vol. 66, No. 3, 1991, pp. 349-352.
[10] J.E. Hunter III, W.P. Reinhardt, and T.F. Davis, "A Finite Time Variational Method for Determining Optimal Paths and Obtaining Bounds on Free Energy Changes from Computer Simulations," J. Chemical Physics, Vol. 99, No. 9, 1993, pp. 6856-6864.
[11] A.E. Ferdinand and M.E. Fisher, "Bounded and Inhomogeneous Ising Models. I. Specific-Heat Anomaly of a Finite Lattice," Physical Rev., Vol. 185, No. 2, 1969, pp. 832-846.
Additional References
[1] M. Watanabe and W.P. Reinhardt, "Direct Dynamical Calculation of Entropy and Free Energy by Adiabatic Switching," Physical Rev. Letters, Vol. 65, No. 26, 1990, pp. 3301-3304.
[2] L.W. Tsao, S.Y. Sheu, and C.Y. Mou, "Absolute Entropy of Simple Point Charge Model Water by Adiabatic Switching," J. Chemical Physics, Vol. 101, No. 3, 1994, pp. 2302-2308.
[3] M. de Koning and A. Antonelli, "Adiabatic Switching Applied to Realistic Crystalline Solids: Vacancy-Formation Free Energy in Copper," Physical Rev. B, Vol. 55, No. 2, 1997, pp. 735-744.
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 Additional Information
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Citation:
Maurice de Koning, Wei Cai, Alex Antonelli, Sidney Yip,
"Efficient free-energy calculations by the simulation of nonequilibrium processes,"
Computing in Science and Engineering,
vol. 02,
no. 3,
pp. 88-96,
May/Jun,
2000
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