Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Optimized multi-site local orbitals in the large-scale DFT program
  CONQUEST   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, 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.

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The categories of this paper are: math-ph
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The categories of this paper are: supr-con
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The categories of this paper are: nucl-th
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The categories of this paper are: chem-ph
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The categories of this paper are: mtrl-th
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The categories of this paper are: cmp-lg
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The categories of this paper are: hep-ex
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The categories of this paper are: stat
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The categories of this paper are: chao-dyn
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The categories of this paper are: astro-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: q-alg
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The categories of this paper are: adap-org
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The categories of this paper are: hep-th
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The categories of this paper are: bayes-an
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The categories of this paper are: eess