Abstract
Stimulated by the progress of computer technology over the past decades, the field of computer simulation has evolved into a mature branch of modern scientific investigation. It has had a profound impact in many areas of research including condensed-matter physics, chemistry, materials and polymer science, as well as in biophysics and biochemistry. Many problems of interest in all of these areas involve complex many-body systems and analytical solutions are generally not available. In this light, atomistic simulations play a particularly important role, giving detailed insight into the fundamental microscopic processes that control the behavior of complex systems at the macroscopic level. They provide key and effective tools for providing ab initio predictions, interpreting complex experimental data, as well as conducting computational “experiments” that are difficult or impossible to realize in a laboratory.
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References
G. Gilmer and S. Yip, Handbook of Materials Modeling, vol. I, chap. 2.14, Kluwer, 2004.
J. Li, Handbook of Materials Modeling, vol. I, chap. 2.8, Kluwer, 2004.
M.E. Tuckerman, Handbook of Materials Modeling, vol. I, chap. 2.9, Kluwer, 2004.
D.A. Kofke and D. Frenkel, Handbook of Materials Modeling, vol. I, chap. 2.14, Kluwer, 2004.
D. Chandler, Introduction to Modern Statistical Mechanics, Oxford University Press, Oxford, 1987.
L.D. Landau and E.M. Lifshitz, Statistical Physics, Part 1, 3rd edn., Pergamon Press, Oxford, 1980.
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. Chem. Phys., 99, 6856, 1993.
L.W. Tsao, S.Y. Sheu, and C.Y. Mou, “Absolute entropy of simple point charge water by adiabatic switching processes,” J. Chem. Phys., 101, 2302, 1994.
M. de Koning and A. Antonelli, “Einstein crystal as a reference system in free energy estimation using adiabatic switching,” Phys. Rev. E, 53, 465, 1996.
M. de Koning and A. Antonelli, “Adiabatic switching applied to realistic crystalline solids: vacancy-formation free energy in copper,” Phys. Rev. B, 55, 735, 1997.
R. Courant and D. Hilbert, Methods of Mathematical Physics, vol. 1, Wiley, New York, 1953.
M. de Koning, A. Antonelli, and S. Yip, “Optimized free energy evaluation using a single reversible-scaling simulation,” Phys. Rev. Lett., 83, 3973, 1999.
C. Jarzynski, “Nonequilibrium equality for free energy differences,” Phys. Rev. Lett., 78, 2690, 1997.
D.A. Pearlman and P.A. Kollman, “The lag between the Hamiltonian and the system configuration in free energy perturbation calculations,” J. Chem. Phys., 91, 7831, 1989.
H.S. Leff and A.F. Rex, Maxwell’s Demon 2, Entropy, Classical and Quantum Information, Computing, Institute of Physics Publishing, Bristol, U.K, 2002.
M.A. Miller and W.P. Reinhardt, “Efficient free energy calculations by variationally optimized metric scaling: concepts and applications to the volume dependence of cluster free energies and to solid-solid phase transitions,” J. Chem. Phys., 113, 7035, 2000.
L.M. Amon and W.P. Reinhardt, “Development of reference states for use in absolute free energy calculations of atomic clusters with application to 55-atom Lennard-Jones clusters in the solid and liquid states,” J. Chem. Phys., 113, 3573, 2000.
W.P. Reinhardt, M.A. Miller, and L.M. Amon, “Why is it so difficult to simulate entropies, free energies and their differences?” Accts. Chem. Res., 34, 607, 2001.
C. Jarzynski, “Targeted free energy perturbation,” Phys. Rev. E, 65, 046122, 2002.
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de Koning, M., Reinhardt, W.P. (2005). Free-Energy Calculation Using Nonequilibrium Simulations. In: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_36
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DOI: https://doi.org/10.1007/978-1-4020-3286-8_36
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