Parallelization of a relativistic DFT code
نویسندگان
چکیده
We describe the implementation of some parallelization schemes for a relativistic four-component Dirac–Kohn–Sham program (BERTHA). The coulomb matrix construction has been parallelized by block-distributing the two-electron integral calculation, while for the exchange-correlation the numerical integration grid was distributed. Both schemes yield excellent performance results in terms of speed-up and scalability. The results obtained widen considerably the range of applicability of the method. © 2003 Elsevier B.V. All rights reserved.
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ورودعنوان ژورنال:
- Future Generation Comp. Syst.
دوره 20 شماره
صفحات -
تاریخ انتشار 2004