On the full exploitation of symmetry in periodic (as well as molecular) selfconsistentfield ab initio calculations
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Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of SelfConsistentField ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one and twoelectron 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 subblock 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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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. 104108 and may be found at http://doi.org/10.1063/1.4895113.
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