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O(N) Krylov-Subspace Method For Large-Scale Ab Initio Electronic Structure Calculations
PHYSICAL REVIEW B, no. 24 (2006)
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An efficient and robust O(N) method is presented for fully self-consistent large-scale ab initio electronic structure calculations. Detailed short range and effective long range contributions to the electronic structure are taken into account by solving an embedded cluster defined in a Krylov subspace, which provides rapid convergent resu...更多
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