A first principles based polarizable O(N) interatomic force field for bulk silica.
We present a reformulation of the Tangney-Scandolo interatomic force field for silica [J. Chem. Phys. 117, 8898 (2002)], which removes the requirement to perform an Ewald summation. We use a Yukawa factor to screen electrostatic interactions and a cutoff distance to limit the interatomic potential range to around 10 Å. A reparametrization of the potential is carried out, fitting to data from density functional theory calculations. These calculations were performed within the local density approximation since we find that this choice of functional leads to a better match to the experimental structural and elastic properties of quartz and amorphous silica than the generalized gradient approximation approach used to parametrize the original Tangney-Scandolo force field. The resulting O(N) scheme makes it possible to model hundreds of thousands of atoms with modest computational resources, without compromising the force field accuracy. The new potential is validated by calculating structural, elastic, vibrational, and thermodynamic properties of α-quartz and amorphous silica.
Kermode
J R
JR
Department of Physics, King's College London, Strand, London WC2R 2LS, United Kingdom. james.kermode@kcl.ac.uk
Cereda
S
S
Tangney
P
P
De Vita
A
A