Structure and dynamics from first principles

被引：1
|
作者：
Payne, MC [1 ]
机构：
[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England
来源：
NEUTRONS AND NUMERICAL METHODS-N(2)M | 1999年 / 479卷
关键词：
D O I：
10.1063/1.59471
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The combination of developments in theoretical numerical and computational techniques has made it possible to study a wide range of scientific problems from first principles. In this paper I shall review the capabilities of first principles calculations, highlighting both their strengths and weaknesses.
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页码：3 / 8
页数：6
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