Density functional calculations for polymers and clusters - progress and limitations

被引：6

作者：

Jones, RO

Ballone, P

机构：

[1] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

[2] Univ Messina, Dipartimento Fis, I-98166 Messina, Italy

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2001年 / 22卷 / 1-2期

关键词：

D O I：

10.1016/S0927-0256(01)00155-0

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The applicability of density functional (DF) methods has progressed greatly since the first workshop of this series ten years ago. Applications that show both the successes and the limitations can be found in the fields of: (a) the structures of the isomers of atomic clusters. and (b) the structure of organic molecules and polymers, and their reactions with additional molecules. We shall review some of the results and the lessons to be learned from them. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：1 / 6

页数：6

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