Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds

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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...

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Bibliographic Details
Main Authors:	De La Pierre, Marco, Orlando, R., Ferrabone, M., Zicovich-Wilson, C., Dovesi, R.
Format:	Journal Article
Published:	2014
Online Access:	http://hdl.handle.net/20.500.11937/13434

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