A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a MD simulation using the so-called BKS potential. The new potential reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of alpha-quartz are well-reproduced, showing the transferability of the new potential.
@article{arxiv.0802.2421,
title = {New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica},
author = {Antoine Carre and Juergen Horbach and Simona Ispas and Walter Kob},
journal= {arXiv preprint arXiv:0802.2421},
year = {2009}
}