Calculation of an atom–surface scattering model using the S-matrix KVP

• Published in: Surface science 1999-06, Vol.430 (1), p.89-98
• Main Author: Heidinger, Linda E.
• Format: Article
• Language: English
• Subjects: Alkali halides; Atomic, molecular, and ion beam impact and interactions with surfaces; Atom–solid interactions, scattering, diffraction; Computer simulation; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron and ion emission by liquids and solids; impact phenomena; Exact sciences and technology; Impact phenomena (including electron spectra and sputtering); Physics; Single crystal surfaces
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/S0039-6028(99)00405-7

For the first time, we solve the model elastic atom–surface scattering problem with the S-matrix Kohn variational principle (KVP). The KVP consists of Hamiltonian matrix equations over a basis that includes both scattering and L 2 functions. For ease of evaluation, we choose the L 2 basis to be a pointwise representation (e.g. a discrete variable representation). Also for efficient solution, we use the reduced dimensional eigenbasis found by diagonalizing the Hamiltonian in the pointwise representation using the procedure of successive diagonalization and truncation. It is found that even upon further optimization, the KVP method appears to be too slow for solving large-scale single energy problems.The method is demonstrated to be efficient however, if the S-matrix elements for many different energies is desired.