کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10350388 863840 2005 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computing charge densities with partially reorthogonalized Lanczos
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Computing charge densities with partially reorthogonalized Lanczos
چکیده انگلیسی
This paper considers the problem of computing charge densities in a density functional theory (DFT) framework. In contrast to traditional, diagonalization-based, methods, we utilize a technique which exploits a Lanczos basis, without explicit reference to individual eigenvectors. The key ingredient of this new approach is a partial reorthogonalization strategy whose goal is to ensure a good level of orthogonality of the basis vectors. The experiments reveal that the method can be a few times faster than ARPACK, the implicit restart Lanczos method. This is achievable by exploiting more memory and BLAS3 (dense) computations while avoiding the frequent updates of eigenvectors inherent to all restarted Lanczos methods.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 171, Issue 3, 1 October 2005, Pages 175-186
نویسندگان
, , , ,