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Molecular dynamics simulations of compressible ions

Abstract:

A representation of the short-range repulsion energy in an ionic system is described which allows for the fact that an ion may be compressed by its neighbours. The total energy of the system is expressed in a pairwise additive form, but the interionic interactions have a many-body character. The form of this representation and the parameters required to represent MgO and CaO are obtained from recent ab-initio electronic structure calculations. The fact that the representation is transferable ...

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Publication status:
Published

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Publisher copy:
10.1063/1.471523

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
104
Issue:
20
Pages:
8068-8081
Publication date:
1996-05-22
DOI:
ISSN:
0021-9606
URN:
uuid:7b541cbd-62eb-4491-a981-a061756ce5c5
Source identifiers:
60187
Local pid:
pubs:60187

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