AB-INITIO DATABASES FOR FITTING AND TESTING INTERATOMIC POTENTIALS

Authors
PAYNE MC ROBERTSON IJ THOMSON D HEINE V
Citation
Mc. Payne et al., AB-INITIO DATABASES FOR FITTING AND TESTING INTERATOMIC POTENTIALS, Philosophical magazine. B. Physics of condensed matter. Statistical mechanics, electronic, optical and magnetic, 73(1), 1996, pp. 191-199
Citations number
17
Categorie Soggetti
Physics, Applied",Mechanics,"Physics, Condensed Matter","Material Science
Journal title
Philosophical magazine. B. Physics of condensed matter. Statistical mechanics, electronic, optical and magnetic → ACNP
ISSN journal
13642812
Volume
73
Issue
1
Year of publication
1996
Pages
191 - 199
Database
ISI
SICI code
1364-2812(1996)73:1<191:ADFFAT>2.0.ZU;2-R
Abstract
We describe the construction of ab initio databases that can be used f or fitting and testing empirical atomistic potentials. In particular, we show how the use of a large ab initio database can overcome the pro blem of overfitting an empirical potential to a limited set of data.