تقرير
Simple Computation of the MultiExp Gaussian Quadrature in Double Precision
| العنوان: | Simple Computation of the MultiExp Gaussian Quadrature in Double Precision |
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| المؤلفون: | Parrish, Robert M. |
| سنة النشر: | 2023 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics, Physics - Computational Physics |
| الوصف: | The MultiExp Gaussian quadrature rule proposed by Gill and Chien has many compelling properties for the integration of radial integrands encountered in electronic structure, but thus far has only been computed up to N = 50, with some nontrivial holes in the existing tables for 27 <= N < 50. In this work, a simple recipe is developed to compute the MultiExp Gaussian quadrature for larger N at close to the double precision machine epsilon. Notably, this recipe uses only double precision operations, so no computer algebra systems or arbitrary precision libraries are needed. There are three primary outcomes: (A) The MultiExp tables for all N <= 1000 are presented in a supplement to this report - these might prove useful in building better medium and high quality density functional theory quadrature grids (B) these tables are compared to the known Gill and Chien tables with excellent agreement obtained modulo a noticeable problem with the weights of the largest N = 50 Gill and Chien table and (C) it may be the case that the Boley-Golub plus extremely high-order Gauss-Legendre quadrature approximation recipe developed in this work could be used to automatically derive other quadrature rules throughout electronic structure theory and beyond. Comment: 13 pages, 8 figures, 3 tables |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2305.01621 |
| رقم الأكسشن: | edsarx.2305.01621 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |