On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes
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Authors
ZicovichWilson, C.
Noel, Y.
Ferrari, A.
Orlando, R.
De La Pierre, Marco
Dovesi, R.
Date
2012Type
Conference Paper
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The way point symmetry can be exploited to reduce the computational cost (CPU time and memory allocation) in SCF ab initio calculations is discussed. Crucial for the CPU time are the calculation of the mono and bielectronic integrals and the diagonalization of the Fock matrix at selected points in reciprocal space; as regards memory allocation, the full square density and Fock matrices must be avoided. Quantitative examples are given in the case of high symmetry compounds such as carbonfullerenes and nanotubes.
Citation
ZicovichWilson, C. and Noel, Y. and Ferrari, A. and Orlando, R. and De La Pierre, M. and Dovesi, R. 2012. On the use of symmetry in SCF calculations: The case of fullerenes and nanotubes, in E. Clementi, J.M. Andre and J.A. McCammon (ed), Theory and applications in computational chemistry: The first decade of the second millennium, in International Congress TACC2012, Sep 2 2012: AIF Conference Proceedings 1456: pp. 248. Pavia, Italy: AIP Publishing.
Source Title
AIP Conference Proceedings
Department
Department of Applied Chemistry
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