On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes
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...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Conference Paper |
| Published: |
AIP Publishing
2012
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/31769 |
| _version_ | 1848753474892726272 |
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| author | Zicovich-Wilson, C. Noel, Y. Ferrari, A. Orlando, R. De La Pierre, Marco Dovesi, R. |
| author2 | Enrico Clementi |
| author_facet | Enrico Clementi Zicovich-Wilson, C. Noel, Y. Ferrari, A. Orlando, R. De La Pierre, Marco Dovesi, R. |
| author_sort | Zicovich-Wilson, C. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T08:25:06Z |
| format | Conference Paper |
| id | curtin-20.500.11937-31769 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:25:06Z |
| publishDate | 2012 |
| publisher | AIP Publishing |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-317692023-02-07T08:01:19Z On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes Zicovich-Wilson, C. Noel, Y. Ferrari, A. Orlando, R. De La Pierre, Marco Dovesi, R. Enrico Clementi Jean-Marie Andre J.Andrew McCammon memory allocation Symmetry Adapted Crystalline Orbitals CPU time Fock matrix CRYSTAL code ab initio calculations point symmetry 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. 2012 Conference Paper http://hdl.handle.net/20.500.11937/31769 10.1063/1.4730666 AIP Publishing restricted |
| spellingShingle | memory allocation Symmetry Adapted Crystalline Orbitals CPU time Fock matrix CRYSTAL code ab initio calculations point symmetry Zicovich-Wilson, C. Noel, Y. Ferrari, A. Orlando, R. De La Pierre, Marco Dovesi, R. On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes |
| title | On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes |
| title_full | On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes |
| title_fullStr | On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes |
| title_full_unstemmed | On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes |
| title_short | On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes |
| title_sort | on the use of symmetry in scf calculations. the case of fullerenes and nanotubes |
| topic | memory allocation Symmetry Adapted Crystalline Orbitals CPU time Fock matrix CRYSTAL code ab initio calculations point symmetry |
| url | http://hdl.handle.net/20.500.11937/31769 |