کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
503228 863750 2008 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Rapid iterative method for electronic-structure eigenproblems using localised basis functions
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Rapid iterative method for electronic-structure eigenproblems using localised basis functions
چکیده انگلیسی

Eigenproblems resulting from the use of localised basis functions (typically Gaussian or Slater type orbitals) in density functional electronic-structure calculations are often solved using direct linear algebra. A full implementation is presented built around an iterative method known as ‘residual minimisation—direct inversion of the iterative subspace’ (RM-DIIS) to be used to solve many similar eigenproblems in a self-consistency cycle. The method is more efficient than direct methods and exhibits superior scaling on parallel supercomputers.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 178, Issue 2, 15 January 2008, Pages 128–134
نویسندگان
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