ABSTRACT
Atomistic structural models generated by numerical modeling and simulation offer insights and information that are not always accessible to experimental techniques. While a wide range of modeling techniques exists, the common resulting outputs are the atomic positions representing the three-dimensional distribution of atoms from which structural and electronic information can be extracted. Noncrystalline, disordered materials such as glasses pose an additional complication in that there is no single set of coordinates to uniquely characterize their global structure. Since they lack long-range periodicity and only contain short-range order, such models tend to be discussed in terms of distributions as opposed to exact values for quantities such as bond lengths, angles, and local energies.
