کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10350028 | 863760 | 2012 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron](/preview/png/10350028.png)
چکیده انگلیسی
General purpose graphical processing units (GPUʼs) offer high processing speeds for certain classes of highly parallelizable computations, such as matrix operations and Fourier transforms, that lie at the heart of first-principles electronic structure calculations. Inclusion of exact-exchange increases the cost of density functional theory by orders of magnitude, motivating the use of GPUʼs. Porting the widely used electronic density functional code VASP to run on a GPU results in a 5-20 fold performance boost of exact-exchange compared with a traditional CPU. We analyze performance bottlenecks and discuss classes of problems that will benefit from the GPU. As an illustration of the capabilities of this implementation, we calculate the lattice stability α- and β-rhombohedral boron structures utilizing exact-exchange. Our results confirm the energetic preference for symmetry-breaking partial occupation of the β-rhombohedral structure at low temperatures, but does not resolve the stability of α relative to β.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 183, Issue 7, July 2012, Pages 1422-1426
Journal: Computer Physics Communications - Volume 183, Issue 7, July 2012, Pages 1422-1426
نویسندگان
M. Hutchinson, M. Widom,