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Issue 47, 2015
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Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

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Abstract

We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within a cutoff, have been recently proposed to reduce the number of support functions to the minimal basis while keeping the accuracy of a large basis [J. Chem. Theory Comput., 2014, 10, 4813]. The coefficients were determined by using the local filter diagonalization (LFD) method [Phys. Rev. B: Condens. Matter Mater. Phys., 2009, 80, 205104]. We analyse the effect of numerical optimization of the coefficients produced by the LFD method. Tests on crystalline silicon, a benzene molecule and hydrated DNA systems show that the optimization improves the accuracy of the multi-site support functions with small cutoffs. It is also confirmed that the optimization guarantees the variational energy minimizations with multi-site support functions.

Graphical abstract: Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

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Publication details

The article was received on 13 Feb 2015, accepted on 27 Mar 2015 and first published on 27 Mar 2015


Article type: Paper
DOI: 10.1039/C5CP00934K
Citation: Phys. Chem. Chem. Phys., 2015,17, 31427-31433
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    Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

    A. Nakata, D. R. Bowler and T. Miyazaki, Phys. Chem. Chem. Phys., 2015, 17, 31427
    DOI: 10.1039/C5CP00934K

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