Ab initio databases for fitting and testing interatomic potentials
- 1 January 1996
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine Part B
- Vol. 73 (1) , 191-199
- https://doi.org/10.1080/13642819608239124
Abstract
We describe the construction of ab initio databases that can be used for fitting and testing empirical atomistic potentials. In particular, we show how the use of a large ab initio database can overcome the problem of overfitting an empirical potential to a limited set of data.Keywords
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