Using a potential form formally based on density functional theory (DFT), we develop a new potential for silica. Our environment dependent dynamic charge potential uses Mulliken populations obtained from ab initio calculations to describe the charge variation with respect to coordination and local strain. An embedded atom (EAM) style potential is then parameterized to yield accurate energies compared to DFT calculations for a small training set of silica nanostructures. The new potential performs well in predicting energies and relative energies of a larger suite of silica nanostructures previously studied by Bromley et al.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry