OPTIMUM SCALING FOR STRUCTURAL OPTIMIZATION IN LOW-ENERGY-ELECTRON DIFFRACTION

Although the number of dynamical low-energy-electron-diffraction (LEED) calculations that need to be performed in the linear LEED technique scales linearly with the number N of structural parameters, the number of combinations of the calculated intensities that need to be compared with experiment scales exponentially with N, and could be a serious limitation when N is large. In this paper, we suggest an algorithm for overcoming this residual exponential scaling, thus allowing linear LEED to achieve its true potential for linear scaling. We demonstrate our algorithm with model calculations on the Si(111)(square-root 3 X square-root 3) 30-degrees-Al surface.