Parallel methods and tools for predicting material properties

被引：45

作者：

Stathopoulos, A

Ögüt, S

Saad, Y

Chelikowsky, J

Kim, H

机构：

[1] Coll William & Mary, Dept Comp Sci, Williamsburg, VA 23187 USA

[2] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

[3] Univ Minnesota, Dept Comp Sci & Engn, Minneapolis, MN 55455 USA

[4] Harvard Univ, Lyman Lab, Cambridge, MA 02138 USA

来源：

COMPUTING IN SCIENCE & ENGINEERING | 2000年 / 2卷 / 04期

关键词：

D O I：

10.1109/5992.852388

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The authors present a parallel implementation of an electronic-structure application on the Gray T3D and T3E. This implementation has enabled the authors to perform some breakthrough calculations-for example, predicting the optical properties of systems on the order of 1,000 atoms from first principles.

引用

页码：19 / 32

页数：14

共 12 条

[1] SILICON QUANTUM WIRE ARRAY FABRICATION BY ELECTROCHEMICAL AND CHEMICAL DISSOLUTION OF WAFERS [J].