The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons

被引:34
作者
Bernard, Yves A. [1 ]
Dulak, Marcin [1 ]
Kaminski, Jakub W. [1 ]
Wesolowski, Tomasz A. [1 ]
机构
[1] Univ Geneva, Dept Chim Phys, CH-1211 Geneva 4, Switzerland
关键词
D O I
10.1088/1751-8113/41/5/055302
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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].
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页数:19
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