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    On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations

    200745_200745.pdf (346.0Kb)
    Access Status
    Open access
    Authors
    Orlando, R.
    De La Pierre, M
    Zicovich-Wilson, C.
    Erba, A.
    Dovesi, R.
    Date
    2014
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Orlando, R. and De La Pierre, M. and Zicovich-Wilson, C. and Erba, A. and Dovesi, R. 2014. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations. The Journal of Chemical Physics. 141 (10): pp. 104-108.
    Source Title
    The Journal of Chemical Physics
    DOI
    10.1063/1.4895113
    ISSN
    10897690
    School
    Department of Applied Chemistry
    Remarks

    Copyright (2014) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics. 141 (10): pp. 104-108 and may be found at http://doi.org/10.1063/1.4895113.

    URI
    http://hdl.handle.net/20.500.11937/30970
    Collection
    • Curtin Research Publications
    Abstract

    Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of Self-Consistent-Field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the SACO (Symmetry Adapted Crystalline Orbital) basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the Crystal code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

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