Exploitation of symmetry in periodic SelfConsistentField ab initio calculations: application to large threedimensional compounds
Abstract
Symmetry can dramatically reduce the computational cost (running time and memory allocation) of SelfConsistentField ab initio calculations for crystalline systems. Crucial for running time is use of symmetry in the evaluation of one and twoelectron 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 areavoided 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 subblock 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 (allsilica 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.
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The final publication is available at Springer via http://doi.org/10.1007/s114260145191y
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De La Pierre, Marco; Orlando, R.; Ferrabone, M.; ZicovichWilson, C.; Dovesi, R. (2014)Symmetry can dramatically reduce the computational cost (running time and memory allocation) of SelfConsistentField ab initio calculations for crystalline systems. Crucial for running time is use of symmetry in the ...

De La Pierre, Marco; Orlando, R.; Ferrabone, M.; ZicovichWilson, C.; Dovesi, R. (2014)© 2014 Science China Press and SpringerVerlag Berlin Heidelberg. Symmetry can dramatically reduce the computational cost (running time and memory allocation) of SelfConsistentField ab initio calculations for crystalline ...

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 ...