Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/81510
Type: Artigo
Title: Optimized free-energy evaluation using a single reversible-scaling simulation
Author: Koning, Maurice de
Antonelli, A.
Yip, Sidney
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.
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.
Subject: Dinâmica molecular
Termodinâmica
Campos elétricos
Country: Estados Unidos
Editor: American Physical Society
Citation: Physical Review Letters. American Physical Soc, v. 83, n. 20, n. 3973, n. 3977, 1999.
Rights: aberto
Identifier DOI: 10.1103/PhysRevLett.83.3973
Address: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.83.3973
Date Issue: 1999
Appears in Collections:IFGW - Artigos e Outros Documentos

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