On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes
Access Status
Fulltext not available
Authors
ZicovichWilson, C.
Noel, Y.
Ferrari, A.
Orlando, R.
De La Pierre, Marco
Dovesi, R.
Date
2012Collection
Type
Conference Paper
Metadata
Show full item recordAbstract
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
Related items
Showing items related by title, author, creator and subject.

Orlando, R.; De La Pierre, M; ZicovichWilson, C.; Erba, A.; Dovesi, R. (2014)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 ...

Mustapha, S.; D'Arco, P.; De La Pierre, Marco; Noël, Y.; Ferrabone, M.; Dovesi, R. (2013)The starting point for a quantum mechanical investigation of disordered systems usually implies calculations on a limited subset of configurations, generated by defining either the composition of interest or a set of ...

Mustapha, S.; D'Arco, P.; De La Pierre, Marco; Noël, Y.; Ferrabone, M.; Dovesi, R. (2013)The starting point for a quantum mechanical investigation of disordered systems usually implies calculations on a limited subset of configurations, generated by defining either the composition of interest or a set of ...