Atomic and ion collisions in solids and at surfaces by Roger Smith

By Roger Smith

This ebook is an creation to the applying of laptop simulation and conception within the research of the interplay of vigorous debris (1 ev to the MeV variety) with strong surfaces. The authors describe equipment which are appropriate either to difficult collisions among nuclear cores of atoms all the way down to smooth interactions, the place chemical results or long-range forces dominate. the variety of power purposes of the process is big. In floor technological know-how, functions contain floor atomic constitution decision utilizing ion scattering spectroscopy or point research utilizing SIMS or different options that contain intensity profiling. business purposes contain optical or challenging coating deposition, ion implantation in semiconductor machine manufacture or nanotechnology. The thoughts defined will facilitate learning plasma-sidewall interplay in fusion units. This e-book could be of curiosity to graduate scholars and researchers, either educational and commercial, in floor technology, semiconductor engineering, thin-film deposition and particleSHsurface interactions in departments of physics, chemistry and electric engineering.

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Advantages of GTO basis sets are the good results with small set sizes and the straight description of all electrons in the system. However, the basis functions are not generally orthogonal, which can lead to linear dependencies that cause problems in the SCF procedure. Moreover, one has to take care of the basis set superposition error and Pulay forces [29] due to the position dependence of the basis functions. Another approach, which is very common in solid state physics, is the use of plane wave basis sets.

Recently, atomic axial tensors on the basis of nuclear velocity perturbation theory [159–163] have been implemented and the authors directly aim for the application in AIMD simulations [164, 165]. In this thesis, a novel method to calculate magnetic moments in AIMD is presented. It is also based on the classical definition of the magnetic moment, but it does not resort to atomic partial charges. Instead, the electron density from the AIMD is directly processed to obtain the electric current density in the simulation cell.

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