Non-empirical derivation of the parameter in the B88 exchange functional

被引:80
作者
Elliott, Peter [1 ]
Burke, Kieron [2 ]
机构
[1] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA
[2] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
关键词
density functional theory (DFT); exchange functional; B88; potential scaling; THOMAS-FERMI MODEL; CORRELATION-ENERGY; GRADIENT EXPANSION; DENSITY; APPROXIMATION;
D O I
10.1139/V09-095
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP. B88 contains one empirical parameter which was fitted to Hartree-Fock exchange energies for the noble gas atoms. We show how local approximations to exchange become relatively exact under a very specific approach to the limit of large numbers, but the usual gradient expansion does not. The leading corrections can be captured by generalized gradient approximations, producing a non-empirical derivation of the parameter in B88.
引用
收藏
页码:1485 / 1491
页数:7
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