SIESTA-PEXSI: massively parallel method for efficient and accurateab initiomaterials simulation without matrix diagonalization
نویسندگان
چکیده
منابع مشابه
SIESTA-PEXSI: massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization.
We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic orbitals within the Kohn-Sham density functional theory (KSDFT) framework. The PEXSI technique can efficiently utilize the sparsity pattern of the Hamiltonian and overlap matri...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2014
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/26/30/305503