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An efficient method for computing collective diffusion in a strongly interacting lattice gas

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Title: An efficient method for computing collective diffusion in a strongly interacting lattice gas
Authors: Serra, A.1, Ferrando, R. ferrando@fisica.unige.it
Source: Surface Science. Sep2002, Vol. 515 Issue 2/3, p588. 9p.
Subjects: Diffusion, Monte Carlo method
Abstract: An efficient numerical method for the calculation of the collective diffusion coefficient is developed. The method is based on the Bortz–Kalos–Lebowitz algorithm, with local updating of the particle lists for each process, coupled to the memory expansion for the calculation of the center-of-mass diffusion coefficient. The method is applied to the diffusion in a two-dimensional lattice gas model of square symmetry with repulsive lateral interactions. The numerical results are compared to two popular approximations, the Darken equation and the dynamical mean-field theory, whose respective merits are discussed. Finally, the decay of the dynamic structure factor with time is investigated. [Copyright &y& Elsevier]
Copyright of Surface Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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An: 7861729
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PubType: Academic Journal
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  Data: An efficient numerical method for the calculation of the collective diffusion coefficient is developed. The method is based on the Bortz–Kalos–Lebowitz algorithm, with local updating of the particle lists for each process, coupled to the memory expansion for the calculation of the center-of-mass diffusion coefficient. The method is applied to the diffusion in a two-dimensional lattice gas model of square symmetry with repulsive lateral interactions. The numerical results are compared to two popular approximations, the Darken equation and the dynamical mean-field theory, whose respective merits are discussed. Finally, the decay of the dynamic structure factor with time is investigated. [Copyright &y& Elsevier]
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  Data: <i>Copyright of Surface Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1016/S0039-6028(02)02001-0
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        Text: English
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    Subjects:
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              Text: Sep2002
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              Value: 2/3
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