期刊
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
卷 41, 期 5, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1751-8113/41/5/055302
关键词
-
Gradient-dependent approximations to the functional of the kinetic energy of non-interacting electrons (T-s[rho]), which reflect various properties of the exact functional, are considered. For specially constructed pairs of electron densities, for which the analytic expression for the differences of T-s[rho] is known, it is shown that the accuracy of the quantities derivable from a given approximation to T-s[rho]: energy differences and their functional derivatives, does not reflect that of T-s[rho] itself. The comparisons between the exact values of the kinetic energy in such cases are proposed as an independent condition/criterion for appraisal of approximations to T-s[rho].
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据