Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
Symmetry can dramatically reduce the computational cost (running time and memory allocation) of Self-Consistent-Field ab initio calculations for crystalline systems. Crucial for running time is use of symmetry in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix a...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/13434 |
| _version_ | 1848748346493108224 |
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| author | De La Pierre, Marco Orlando, R. Ferrabone, M. Zicovich-Wilson, C. Dovesi, R. |
| author_facet | De La Pierre, Marco Orlando, R. Ferrabone, M. Zicovich-Wilson, C. Dovesi, R. |
| author_sort | De La Pierre, Marco |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Symmetry can dramatically reduce the computational cost (running time and memory allocation) of Self-Consistent-Field ab initio calculations for crystalline systems. Crucial for running time is use of symmetry in the evaluation of one- and two-electron 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 sub-block in the latter basis. We here illustrate the effectiveness of this scheme, following recent advancements in the CRYSTAL code, concerning memory allocation and direct basis set transformation. Quantitative examples are given for large unit cell systems, such as zeolites (all-silica faujasite and silicalite MFI) and garnets (pyrope). It is shown that the full SCF of 3D systems containing up to 576 atoms and 11136 Atomic Orbitals in the cell can be run with a hybrid functional on a single core PC with 500 MB RAM in about 8 h. © 2014 Science China Press and Springer-Verlag Berlin Heidelberg. |
| first_indexed | 2025-11-14T07:03:35Z |
| format | Journal Article |
| id | curtin-20.500.11937-13434 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:03:35Z |
| publishDate | 2014 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-134342019-02-19T05:34:46Z Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds De La Pierre, Marco Orlando, R. Ferrabone, M. Zicovich-Wilson, C. Dovesi, R. Symmetry can dramatically reduce the computational cost (running time and memory allocation) of Self-Consistent-Field ab initio calculations for crystalline systems. Crucial for running time is use of symmetry in the evaluation of one- and two-electron 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 sub-block in the latter basis. We here illustrate the effectiveness of this scheme, following recent advancements in the CRYSTAL code, concerning memory allocation and direct basis set transformation. Quantitative examples are given for large unit cell systems, such as zeolites (all-silica faujasite and silicalite MFI) and garnets (pyrope). It is shown that the full SCF of 3D systems containing up to 576 atoms and 11136 Atomic Orbitals in the cell can be run with a hybrid functional on a single core PC with 500 MB RAM in about 8 h. © 2014 Science China Press and Springer-Verlag Berlin Heidelberg. 2014 Journal Article http://hdl.handle.net/20.500.11937/13434 10.1007/s11426-014-5191-y fulltext |
| spellingShingle | De La Pierre, Marco Orlando, R. Ferrabone, M. Zicovich-Wilson, C. Dovesi, R. Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds |
| title | Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds |
| title_full | Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds |
| title_fullStr | Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds |
| title_full_unstemmed | Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds |
| title_short | Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds |
| title_sort | exploitation of symmetry in periodic self-consistent-field ab initio calculations: application to large three-dimensional compounds |
| url | http://hdl.handle.net/20.500.11937/13434 |