کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6919135 1447799 2018 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
An efficient method for hybrid density functional calculation with spin-orbit coupling
ترجمه فارسی عنوان
یک روش کارآمد برای محاسبه کارایی تراکم هیبرید با پیوند چرخشی اسپین
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 224, March 2018, Pages 90-97
نویسندگان
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