A many-body interatomic potential for ionic systems: application to MgO
arXiv:cond-mat/0307694 · doi:10.1063/1.1609980
Abstract
An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate relative to previous methods of modeling the same physical effects. Using a well-defined parametrization procedure we have obtained parameter sets for this energy function that reproduce closely the density functional theory potential energy surface of bulk MgO. We show how excellent agreement can be obtained with experimental measurements of phonon frequencies and temperature and pressure dependences of the density by using this effective potential in conjunction with ab initio parametrization.
To appear in Journal of Chemical Physics (Oct 15th 2003)
References in corpus (2)
Cited by in corpus (10)
- Interatomic potentials: Achievements and challenges
- On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter
- Computer modeling of natural silicate melts: what can we learn from ab initio simulations
- Calculation of the melting point of alkali halides by means of computer simulations
- A polarizable interatomic force field for TiO parameterized using density functional theory
- Melting slope of MgO from molecular dynamics and density functional theory
- Ab initio based polarizable force field generation and application to liquid silica and magnesia
- Consistency between the Green-Kubo formula and Lorentz model for predicting the infrared dielectric function of polar materials
- Ultrafast polarization switching in BaTiO by photoactivation of its ferroelectric and central modes
- Multiscale Approach to Fluid-Solid Interfaces: An overview of methodologies coupling fluid mechanics to molecular dynamics and quantum theory