Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations
Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations
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交换能和相关能的密度泛函：精确条件和近似值比较
DOI：
10.1002/qua.560490416
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发表时间：
1994
影响因子：
2.2
通讯作者：
J. Perdew
中科院分区：
文献类型：
--
作者：
M. Levy;J. Perdew
一组精确的条件编译的目的，开发和测试近似的交换相关能量作为电子密度的函数。特别强调的是最近开发的密度缩放关系。常用的广义梯度近似进行比较，对这些条件。一个直接的表格比较这些泛函（而不是计算的属性）彼此也。John Wiley & Sons，Inc.
A set of exact conditions is compiled for the purpose of developing and testing approximations for the exchange-correlation energy as a functional of the electron density. Special emphasis is placed upon recently developed density-scaling relationships. Commonly used generalized gradient approximations are compared against several of these conditions. A direct tabular comparison of these functionals (not of calculated properties) with one another is also made. © 1994 John Wiley & Sons, Inc.