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On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes

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Authors
Zicovich-Wilson, C.
Noel, Y.
Ferrari, A.
Orlando, R.
De La Pierre, Marco
Dovesi, R.
Date
2012
Type
Conference Paper

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Zicovich-Wilson, 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 TACC-2012, Sep 2 2012: AIF Conference Proceedings 1456: pp. 248. Pavia, Italy: AIP Publishing.
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AIP Conference Proceedings
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Theory and applications in computational chemistry: The first decade of the second millennium
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Department of Applied Chemistry
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Abstract

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 bi-electronic 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.