Journal article icon

Journal article

Extended ionic models from ab initio calculations

Abstract:

The atomistic computer simulation of ionic materials has undergone massive changes over the last three decades. Major developments will be reviewed, and possible future directions explored. Extended ionic models account for an ion's response to the environment (for example, polarization or a change in size and shape) and introduce a many-body character. The exploration of the applicability of such models, which exclude such effects as charge transfer and chemical bond formation, is practical ...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1098/rsta.2000.0538

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
Volume:
358
Issue:
1766
Pages:
399-418
Publication date:
2000-01-15
DOI:
EISSN:
1471-2962
ISSN:
1364-503X
Source identifiers:
60149
Language:
English
Keywords:
Pubs id:
pubs:60149
UUID:
uuid:0b8c067b-820f-43b9-95e2-773cbc7aa4cb
Local pid:
pubs:60149
Deposit date:
2012-12-19

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP