Embedded atom model

The embedded atom method (English embedded atom method), in short: EAM, is a method that makes it possible to calculate the total energy of an arbitrary arrangement of atoms in a metal approximation. The energy of such an arrangement is given here by a sum of purely electrostatic pair of terms and an embedding function which describes the local electron density.

Just as with the density functional theory ( DFT) is used in this description, that can be described as a functional of the electron density, the energy of a system. However, the embedded -atom method makes this the approximation that the density of the entire system can be described simply as a superposition of local atomic density functions. EAM is related to the approach of the tight-binding theory.

Energy function

The total energy can therefore be written as follows:

Wherein the distance between the atom and the pair potential function for the electrostatics and the local electron density at the location of the embedding is a function.

Three functions are needed in an EAM description for a system of a single element. The embedding function, the electron density function and the pair interaction potential. These functions are usually determined by fitting to experimental and ab initio data. So you can, for example, for the pair interaction assume the functional form of a Lennard -Jones potential and this fit to data from DFT calculations for the system.