In this chapter we will focus on molecular dynamics (MD) simulations with large numbers of atoms (N > 1000). Typically, ab initio or First Principles Molecular Dynamics (FPMD) calculations are performed with smaller clusters of say 100 or fewer atoms. This choice is largely due to limitations in computing resources. The simulation procedure we will explore in this chapter is known as Empirical Pair-Potential Molecular Dynamics (EPPMD). EPPMD does not rely upon estimating the forces between atoms with Density Functional Theory (DFT) as an approximation to...

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