Extended ionic models from ab initio calculations

Journal article

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 as large-scale simulations remain possible. High-level ab initio electronic structure calculations, which form a source of parameters in which each aspect of the model is parametrized independently, will be highlighted. The unambiguous nature of the resulting parameter sets will be demonstrated by simulating a range of very different, but linked, systems. Possible future directions will be explored.

Authors: Wilson, M

• Publication status: Published
• 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: 10.1098/rsta.2000.0538
• EISSN: 1471-2962
• ISSN: 1364-503X
• Language: English
• Keywords: transferability; polarization; ionic model; molecular dynamics; electronic structure calculations