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• W2907375819 abstract "This chapter discusses atomistic modeling of surface alloys. The atomistic modeling of surface alloys is, regardless of the simplicity of the computational tool used, a complex and challenging problem. With the advent of powerful experimental techniques and the availability of equally powerful theoretical methods, there has been substantial progress, as demonstrated by the large number of systems for which reliable data and understanding is currently at the disposal. In terms of modeling, the field of surface alloys offers a unique opportunity to test and validate existing methods, and defining the role of modeling itself, often thought of as a direct, atom-by-atom representation of the actual system. The chapter summarizes the recent progress in the modeling of surface alloys by linking, with a number of selected examples, the different tools available for a comprehensive analysis of such systems: a powerful and versatile quantum approximate method for the energetics of the system, appropriate and efficient use of experimental input for its parameterization, and, perhaps more importantly, an approach for dealing with the multitude of issues characteristic of such complex systems." @default.
• W2907375819 created "2019-01-11" @default.
• W2907375819 creator A5000498483 @default.
• W2907375819 creator A5039937934 @default.
• W2907375819 date "2002-01-01" @default.
• W2907375819 modified "2023-10-16" @default.
• W2907375819 title "Atomistic modeling of surface alloys" @default.
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• W2907375819 doi "https://doi.org/10.1016/s1571-0785(02)80089-x" @default.
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