کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
519049 | 867637 | 2012 | 15 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: A Kohn–Sham equation solver based on hexahedral finite elements A Kohn–Sham equation solver based on hexahedral finite elements](/preview/png/519049.png)
We design a Kohn–Sham equation solver based on hexahedral finite element discretizations. The solver integrates three schemes proposed in this paper. The first scheme arranges one a priori locally-refined hexahedral mesh with appropriate multiresolution. The second one is a modified mass-lumping procedure which accelerates the diagonalization in the self-consistent field iteration. The third one is a finite element recovery method which enhances the eigenpair approximations with small extra work. We carry out numerical tests on each scheme to investigate the validity and efficiency, and then apply them to calculate the ground state total energies of nanosystems C60, C120, and C275H172. It is shown that our solver appears to be computationally attractive for finite element applications in electronic structure study.
Journal: Journal of Computational Physics - Volume 231, Issue 8, 20 April 2012, Pages 3166–3180