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• W2018877217 abstract "Abstract A program has been developed for the derivation of empirical interatomic potentials, with particular regard to ionic materials and the use of shell models, incorporating two new methods of fitting. Concurrent fitting of multiple structures is found to enhance greatly the reliability of the derived potentials and can lead to a physically sensible O-O potential without the use of constraints. Inclusion of gas-phase cluster information appears to be beneficial even within an ionic model. By combining free-energy minimization with empirical fitting based on displacements, rather than gradients, it is now possible to determine interatomic potentials with correct treatment of thermal effects and the zero-point energy." @default.
• W2018877217 created "2016-06-24" @default.
• W2018877217 creator A5004981561 @default.
• W2018877217 date "1996-01-01" @default.
• W2018877217 modified "2023-10-16" @default.
• W2018877217 title "Empirical potential derivation for ionic materials" @default.
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• W2018877217 doi "https://doi.org/10.1080/13642819608239107" @default.
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