The SIESTA method forab initioorder-Nmaterials simulation
نویسندگان
چکیده
منابع مشابه
The SIESTA method; developments and applicability.
Recent developments in and around the SIESTA method of first-principles simulation of condensed matter are described and reviewed, with emphasis on (i) the applicability of the method for large and varied systems, (ii) efficient basis sets for the standards of accuracy of density-functional methods, (iii) new implementations, and (iv) extensions beyond ground-state calculations.
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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: 2002
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/14/11/302