Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1861335 | Physics Letters A | 2008 | 6 Pages |
Abstract
A finite element (FE) method with self-adaptive mesh-refinement technique is developed for solving the density functional Kohn–Sham equations. The FE method adopts local piecewise polynomials basis functions, which produces sparsely structured matrices of Hamiltonian. The method is well suitable for parallel implementation without using Fourier transform. In addition, the self-adaptive mesh-refinement technique can control the computational accuracy and efficiency with optimal mesh density in different regions.
Keywords
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Physical Sciences and Engineering
Physics and Astronomy
Physics and Astronomy (General)
Authors
Dier Zhang, Lihua Shen, Aihui Zhou, Xin-Gao Gong,