Conference item

### 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...

Publication status:
Published

### Authors

More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Volume:
17
Issue:
2-4
Pages:
234-238
Host title:
COMPUTATIONAL MATERIALS SCIENCE
Publication date:
2000-06-01
DOI:
ISSN:
0927-0256
Source identifiers:
60146
Pubs id:
pubs:60146
UUID:
uuid:119658e8-e3d6-4f11-b42a-9d802357e66d
Local pid:
pubs:60146
Deposit date:
2012-12-19