Periodic quantum mechanical simulation of the He-MgO(100) interaction potential

URN to cite this document:: urn:nbn:de:bvb:355-epub-220770
DOI to cite this document:: 10.5283/epub.22077

Martinez-Casado, R. ; Mallia, G. ; Usvyat, Denis ; Maschio, L. ; Casassa, S. ; Schütz, Martin ; Harrison, N. M.

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Date of publication of this fulltext: 07 Sep 2011 08:28

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Abstract

He-atom scattering is a well established and valuable tool for investigating surface structure. The correct interpretation of the experimental data requires an accurate description of the He-surface interaction potential. A quantum-mechanical treatment of the interaction potential is presented using the current dominant methodologies for computing ground state energies (Hartree–Fock, local and ...