کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
503305 | 863761 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Efficient first-principles calculations of the electronic structure of periodic systems
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We have recently presented a real-space method for electronic-structure calculations of periodic systems that is based on the Hohenberg–Kohn–Sham density-functional theory. The method allows the computation of electronic properties of periodic systems in the spirit of traditional plane-wave approaches. In addition, it can be implemented efficiently on parallel computers. Here we will show that the method's inherent parallelism, in conjunction with a newly designed approach for solving the Kohn–Sham equations, enables the accurate study of the ionic and electronic properties of periodic systems containing thousands of atoms from first principles.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 177, Issue 4, 15 August 2007, Pages 339–347
Journal: Computer Physics Communications - Volume 177, Issue 4, 15 August 2007, Pages 339–347
نویسندگان
M.M.G. Alemany, Manish Jain, Murilo L. Tiago, Yunkai Zhou, Yousef Saad, James R. Chelikowsky,