Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations

Authors

  • Alessandro Erba,

    Corresponding author
    1. Dipartimento di Chimica IFM, Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universitá di Torino, via P. Giuria 5, I-10125 Torino, Italy
    • Dipartimento di Chimica IFM, Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universitá di Torino, via P. Giuria 5, I-10125 Torino, Italy
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  • Cesare Pisani

    1. Dipartimento di Chimica IFM, Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universitá di Torino, via P. Giuria 5, I-10125 Torino, Italy
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    • Deceased.


  • How to cite this article: A. Erba, C. Pisani, J. Comput. Chem. 2012, 33, 822-831. DOI: 10.1002/jcc.22907

Abstract

Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from ab initio linear combination of atomic-orbitals calculations performed in the frame of one-electron self-consistent-field Hamiltonians. Their respective merits and drawbacks are analyzed with reference to two periodic systems with very different electronic features: the fully covalent crystalline silicon and the ionic lithium fluoride. Beyond one-electron Hamiltonians, a post-Hartree–Fock correction to the EMD of crystalline materials is also illustrated in the case of lithium fluoride. © 2012 Wiley Periodicals, Inc.

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