Formalistic description of multislice calculation method.

This paper presents a formalistic description of the multislice method. The effects of the number of beams, the number of Fourier components for the projected potential used for the phase grating, the number of the iterations and the slice thickness on multislice calculations are discussed qualitatively. The phenomenon of "leaking" of the wave function to higher order reflections in reciprocal space in a multislice calculation is also discussed. The relationship between the number of Fourier components of the projected potential and the number of beams used for the wave function in reciprocal space is discussed. Additionally, the difference between the eigenvalue method and the multislice method is introduced. The difference between the use of the Fourier transformation vs. the convolution in reciprocal space on multislice calculations is also discussed. Multislice computer simulations were carried out using the commercial program Cerius2 for rutile TiO2. Calculated results are compared with the results of other programs reported in the literature. The effect of slice thickness of the multislice calculation is also shown.