The Ong-Ercolessi glue potential for lead
Furio Ercolessi - University of Udine
- Year of release: 1990
- Place: SISSA, Trieste (Italy)
- Main reference: H. S. Lim, C. K. Ong and F. Ercolessi,
Surf. Sci. 269/270, 1109 (1992).
- Analytical form: glue model, spline polynomials
- Fitting method: Empirical
- Range: 2nd neighbors
Download
You can download the Pb potential as a set of Fortran 77 subroutines.
You will get three subroutines named v2, rh and
uu which return respectively the pair potential, the
atomic density function and the glue function for the given
argument, together with the first two derivatives.
You will probably use these routines to generate numerical tables
in the format required by your Molecular Dynamics or Monte Carlo
program, although nothing prevents you from using them
directly in simulation if you are not concerned much by efficiency.
You are free to do what you like with the potential.
I will appreciate immensely if you can drop me a note
saying that you are going to use it. Also, please let me know if
you publish or have published work done using this
potential, so that I will insert your paper in the
bibliography. Thanks!
Interatomic potentials |
Force-Matching method
Furio Ercolessi