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• W2040085903 abstract "We present a method, for highly efficient free-energy calculations by means of molecular dynamics and Monte Carlo simulations, which is an optimized combination of coupling parameter and adiabatic switching formalisms. This approach involves dynamical reversible scaling of the potential energy function of a system of interest, and allows accurate determination of its free energy over a wide temperature interval from a single simulation. The method is demonstrated in two applications: crystalline Si at zero pressure and a fcc nearest-neighbor antiferromagnetic Ising model." @default.
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• W2040085903 date "1999-11-15" @default.
• W2040085903 modified "2023-10-03" @default.
• W2040085903 title "Optimized Free-Energy Evaluation Using a Single Reversible-Scaling Simulation" @default.
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• W2040085903 doi "https://doi.org/10.1103/physrevlett.83.3973" @default.
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