Cleri-Rosato library

GULP
1

Hi Everyone,

In the clerirosato.lib library, the potentials proposed by Cleri et al. are implemented in Gulp. They use the combination of an EAM potential and a Buckingham potential. However, the relation between the parameters and the parameters published in the original paper are not clear. How have they been obtained?

Thanks a lot for your attention.
Kind regards,
Javier

2

Hi Javier,
The form of the parameters between GULP and Cleri-Rosato is actually pretty similar. The exponential density in GULP is exp(-b(r-r0)) whereas CR have exp(-c(r/r0 - 1)). So all you do is multiply the CR form in the inner brackets by r0 and divide outside by r0 & equate.
Regards, Julian