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Transferable ionic simulation models from ab initio calculations

Abstract:

Extended ionic models are discussed which account for an ion's response to the environment (for example, polarisation or a change in size and shape) and hence introduce a many-body character. Large-scale simulations are shown to be possible within this framework. The development of high level ab initio electronic structure calculations allows for each aspect of the model to be parameterised independently yielding unambiguous parameter sets which maximise transferability. Several aspects of su...

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Publication status:
Published

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Volume:
17
Issue:
2-4
Pages:
234-238
Publication date:
2000-06-05
DOI:
ISSN:
0927-0256
URN:
uuid:119658e8-e3d6-4f11-b42a-9d802357e66d
Source identifiers:
60146
Local pid:
pubs:60146

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