Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Efficient O($N$) divide-conquer method with localized natural orbitals   An efficient O($N$) divide-conquer (DC) method based on localized natural
orbitals (LNOs) is presented for large-scale density functional theories (DFT)
calculations of gapped and metallic systems. The LNOs are non-iteratively
calculated by a low-rank approximation via a local eigendecomposition of a
projection operator for the occupied space. Introducing LNOs to represent the
long range region of a truncated cluster reduces the computational cost of the
DC method while keeping computational accuracy. A series of benchmark
calculations and high parallel efficiency in a multilevel parallelization
clearly demonstrate that the O($N$) method enables us to perform large-scale
simulations for a wide variety of materials including metals with sufficient
accuracy in accordance with development of massively parallel computers.

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The categories of this paper are: q-alg
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The categories of this paper are: atom-ph
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The categories of this paper are: adap-org
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The categories of this paper are: acc-phys
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The categories of this paper are: plasm-ph
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The categories of this paper are: funct-an
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The categories of this paper are: nlin
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The categories of this paper are: alg-geom
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The categories of this paper are: astro-ph
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The categories of this paper are: stat
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The categories of this paper are: dg-ga
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The categories of this paper are: hep-ex
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The categories of this paper are: comp-gas
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The categories of this paper are: patt-sol
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The categories of this paper are: cs
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The categories of this paper are: solv-int