Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/101121
Type: Artigo
Title: Reversible scaling: optimized free-energy determination using atomistic simulation techniques
Author: Koning, M. de
Antonelli, A.
Yip, S.
Abstract: We present a new simulation technique that allows accurate and very efficient determination of free energies as a function of temperature using a single constant temperature molecular dynamics or Monte Carlo simulation. The method is based on the dynamical reversible scaling of the potential energy function of the system of interest and is implemented using the adiabatic switching method. Application to the calculation of the free energy of crystalline silicon using a semi-empirical interatomic potential demonstrates that the reversible-scaling method provides an accurate and very efficient tool for the calculation of free energies over a wide temperature interval.
We present a new simulation technique that allows accurate and very efficient determination of free energies as a function of temperature using a single constant temperature molecular dynamics or Monte Carlo simulation. The method is based on the dynamical reversible scaling of the potential energy function of the system of interest and is implemented using the adiabatic switching method. Application to the calculation of the free energy of crystalline silicon using a semi-empirical interatomic potential demonstrates that the reversible-scaling method provides an accurate and very efficient tool for the calculation of free energies over a wide temperature interval.
Subject: Cálculo de energia livre
Monte Carlo, Método de
Dinâmica molecular
Country: Holanda
Editor: Springer
Citation: Journal Of Computer-aided Materials Design. Kluwer Academic Publishers, Dordrecht, Netherlands, v. 6, n. 2, p. 349 - 353, 1999.
Rights: fechado
Identifier DOI: 10.1023/A:1008704329411
Address: https://link.springer.com/article/10.1023/A%3A1008704329411
Date Issue: 1999
Appears in Collections:IFGW - Artigos e Outros Documentos

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