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|Type:||Artigo de periódico|
|Title:||Reversible Scaling: Optimized Free-energy Determination Using Atomistic Simulation Techniques|
|Author:||De Koning M.|
|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.|
|Editor:||Kluwer Academic Publishers, Dordrecht, Netherlands|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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