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    Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds

    233071_233071 AFD.pdf (1.124Mb)
    Access Status
    Open access
    Authors
    De La Pierre, Marco
    Orlando, R.
    Ferrabone, M.
    Zicovich-Wilson, C.
    Dovesi, R.
    Date
    2014
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    De La Pierre, M. and Orlando, R. and Ferrabone, M. and Zicovich-Wilson, C. and Dovesi, R. 2014. Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds. Science China Chemistry. 57 (10): pp. 1418-1426.
    Source Title
    Science China Chemistry
    DOI
    10.1007/s11426-014-5191-y
    ISSN
    1674-7291
    School
    Nanochemistry Research Institute
    Remarks

    The final publication is available at Springer via http://doi.org/10.1007/s11426-014-5191-y

    URI
    http://hdl.handle.net/20.500.11937/13434
    Collection
    • Curtin Research Publications
    Abstract

    Symmetry can dramatically reduce the computational cost (running time and memory allocation) of Self-Consistent-Field ab initio calculations for crystalline systems. Crucial for running time is use of symmetry 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. We here illustrate the effectiveness of this scheme, following recent advancements in the CRYSTAL code, concerning memory allocation and direct basis set transformation. Quantitative examples are given for large unit cell systems, such as zeolites (all-silica faujasite and silicalite MFI) and garnets (pyrope). It is shown that the full SCF of 3D systems containing up to 576 atoms and 11136 Atomic Orbitals in the cell can be run with a hybrid functional on a single core PC with 500 MB RAM in about 8 h. © 2014 Science China Press and Springer-Verlag Berlin Heidelberg.

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