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Type: Artigo de periódico
Title: Optimized free-energy evaluation using a single reversible-scaling simulation
Author: de Koning, M
Antonelli, A
Yip, S
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 fee nearest-neighbor antiferromagnetic Ising model.
Country: EUA
Editor: American Physical Soc
Rights: aberto
Identifier DOI: 10.1103/PhysRevLett.83.3973
Date Issue: 1999
Appears in Collections:Unicamp - Artigos e Outros Documentos

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