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

Nakata, A; Bowler, DR; Miyazaki, T; (2015) Optimized multi-site local orbitals in the large-scale DFT program CONQUEST. Physical Chemistry Chemical Physics , 17 (47) pp. 31427-31433. 10.1039/c5cp00934k. Green open access

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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.

Type: Article
Title: Optimized multi-site local orbitals in the large-scale DFT program CONQUEST
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c5cp00934k
Publisher version: http://dx.doi.org/10.1039/c5cp00934k
Language: English
Additional information: This journal is © the Owner Societies 2015.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1474701
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