On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations

Orlando, 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.

Source Title

The Journal of Chemical Physics

DOI

10.1063/1.4895113

ISSN

10897690

School

Department of Applied Chemistry

Remarks

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 http://doi.org/10.1063/1.4895113.

URI

http://hdl.handle.net/20.500.11937/30970

Collection

Curtin Research Publications

Abstract

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.