Embedded atom model

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In computational chemistry, the embedded atom model, or EAM is an approximation describing the energy between two atoms. The energy is a function of a sum of functions of the separation between an atom and its neighbors. In the original model, by Murray Daw and Mike Baskes, the latter functions represented the electron density. EAM is related to the second moment approximation to tight binding theory, also known as the Finnis-Sinclair model. These models are particularly appropriate for metallic systems.

In such a simulation, the energy due to an atom, i, is given by

$E_i = F_\alpha\left(\sum_{i\neq j} \rho_\alpha (r_{ij}) \right) + \frac{1}{2} \sum_{i\neq j} \phi_{\alpha\beta}(r_{ij})$ .

In this formulation, $φ αβ$ is a pair potential function.

[edit] See also

Lennard-Jones potential

[edit] References

Daw, M.S. and Baskes, MI. "Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals". Physical Review B 29:12, pp. 6443–6453, 1984, APS.