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- W2891734081 abstract "An efficient $mathrm{O}(N$) divide-conquer (DC) method based on localized single-particle natural orbitals (LNOs) is presented for large-scale density functional theory (DFT) calculations of gapped and metallic systems. The LNOs are noniteratively 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 $mathrm{O}(N$) 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." @default.
- W2891734081 created "2018-09-27" @default.
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- W2891734081 date "2018-12-26" @default.
- W2891734081 modified "2023-10-18" @default.
- W2891734081 title "Efficient O( <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>N</mml:mi></mml:math> ) divide-conquer method with localized single-particle natural orbitals" @default.
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- W2891734081 doi "https://doi.org/10.1103/physrevb.98.245137" @default.
- W2891734081 hasPublicationYear "2018" @default.
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