Parallelization of a relativistic DFT code

被引：14

作者：

Belpassi, L

Storchi, L

Tarantelli, F

Sgamellotti, A

Quiney, HM ^{[1
]}

机构：

[1] Univ Melbourne, Sch Chem, Melbourne, Vic 3010, Australia

[2] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy

[3] Univ Perugia, CNR, ISTM, I-06123 Perugia, Italy

来源：

FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE | 2004年 / 20卷 / 05期

关键词：

DFT; relativistic; four-component; parallelization;

D O I：

10.1016/j.future.2003.11.016

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

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. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：739 / 747

页数：9

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