NWChem for materials science

被引：21

作者：

Aprà, E

Bylaska, EJ

Dean, DJ

Fortunelli, A

Gao, F

Krstic, PS

Wells, JC

Windus, TL

机构：

[1] Pacific NW Natl Lab, Environm Mol Sci Lab, MS IN, Richland, WA 99352 USA

[2] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA

[3] IPCF, Mol Modeling Lab, CNR, I-56010 Ghezzano, PI, Italy

[4] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2003年 / 28卷 / 02期

关键词：

DFT; cluster; defects; molecular electronics; electronic structure; parallel computing;

D O I：

10.1016/S0927-0256(03)00108-3

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This paper focuses on describing the computational chemistry software, NWChem, and its use in materials science research. The current functionalities and capabilities are outlined, as well as future features. Specific computational examples are given to show the flexibility and usefulness of NWChern to answering materials science problems. (C) 2003 Elsevier B.V. All rights reserved.

引用

收藏

页码：209 / 221

页数：13

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