کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6930696 867536 2016 14 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A perturbation-method-based post-processing for the planewave discretization of Kohn-Sham models
ترجمه فارسی عنوان
یک پردازش پس از پردازش متقاطع براساس روش اختلاط هواپیما از مدل های کوهنام
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نرم افزارهای علوم کامپیوتر
چکیده انگلیسی
In this article, we propose a post-processing of the planewave solution of the Kohn-Sham LDA model with pseudopotentials. This post-processing is based upon the fact that the exact solution can be interpreted as a perturbation of the approximate solution, allowing us to compute corrections for both the eigenfunctions and the eigenvalues of the problem in order to increase the accuracy. Indeed, this post-processing only requires the computation of the residual of the solution on a finer grid so that the additional computational cost is negligible compared to the initial cost of the planewave-based method needed to compute the approximate solution. Theoretical estimates certify an increased convergence rate in the asymptotic convergence range. Numerical results confirm the low computational cost of the post-processing and show that this procedure improves the energy accuracy of the solution even in the pre-asymptotic regime which comprises the target accuracy of practitioners.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Computational Physics - Volume 307, 15 February 2016, Pages 446-459
نویسندگان
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