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dc.contributor.authorOrlando, R.
dc.contributor.authorDe La Pierre, M
dc.contributor.authorZicovich-Wilson, C.
dc.contributor.authorErba, A.
dc.contributor.authorDovesi, R.
dc.identifier.citationOrlando, R. and De La Pierre, M. and Zicovich-Wilson, C. and Erba, A. and Dovesi, R. 2014. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations. The Journal of Chemical Physics. 141 (10): pp. 104-108.

Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of Self-Consistent-Field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation 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. Quantitative examples, referring to the implementation in the Crystal code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

dc.publisherAmerican Institute of Physics
dc.subjectmemory allocation
dc.subjectdensity matrix
dc.subjectSymmetry Adapted Crystalline Orbitals
dc.subjectCPU time
dc.subjectquantum-mechanical calculations
dc.subjectFock matrix
dc.subjectCRYSTAL code
dc.subjectpoint symmetry
dc.titleOn the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
dc.typeJournal Article
dcterms.source.titleThe Journal of Chemical Physics

Copyright (2014) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics. 141 (10): pp. 104-108 and may be found at

curtin.departmentDepartment of Applied Chemistry
curtin.accessStatusOpen access

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