Contains the keyword energy minimization

Roskop L, Evans JW, Gordon MS. Adsorption and Diffusion of Gallium Adatoms on the Si(100)-2 x 1 Reconstructed Surface: A Multiconfiguration Self-Consistent Field Study Utilizing Molecular Surface Clusters. J Phys Chem C. 2011;115:23488-500. Abstract

Zorn DD, Albao MA, Evans JW, Gordon MS. Binding and Diffusion of Al Adatoms and Dimers on the Si(100)-2 x 1 Reconstructed Surface: A Hybrid QM/MM Embedded Cluster Study. Journal of Physical Chemistry C. 2009;113:7277-89. Abstract