THE PRACTICAL CALCULATION OF INTERIONIC POTENTIALS IN SOLIDS USING ELECTRON GAS THEORY

被引：10
|
作者：
Allan, N. L. [1 ]
Cooper, D. L. [2 ]
Mackrodt, W. C. [1 ]
机构：
[1] ICI Chem & Polymers Ltd, Res & Technol Dept, Runcorn WA7 4QD, Cheshire, England
[2] Univ Liverpool, Dept Chem, Liverpool L69 3BX, Merseyside, England
来源：
MOLECULAR SIMULATION | 1990年 / 4卷 / 05期
关键词：
Electron gas theory; interionic potentials;
D O I：
10.1080/08927029008022391
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：
A review is presented of the ways in which electron gas theory has been used to obtain interionic potentials in solids. The strengths and limitations of such non-empirical potentials, and of the methods used to generate them, are emphasized. After minor modifications, many of the functionals derived from electron gas theory turn out to be much more successful and much more widely applicable than might have been expected, given their underlying assumptions.
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页码：269 / 283
页数：15
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