Restoring the density-gradient expansion for exchange in solids and surfaces
Restoring the density-gradient expansion for exchange in solids and surfaces
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DOI：
10.1103/physrevlett.100.136406
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发表时间：
2008-04-04
影响因子：
8.6
通讯作者：
Burke, Kieron
中科院分区：
文献类型：
--
作者：
Perdew, John P.;Ruzsinszky, Adrienn;Burke, Kieron
流行的现代广义梯度近似偏向于自由原子能量的描述。恢复交换的第一原理梯度展开在很宽的密度梯度范围内消除了这种偏差。我们介绍了一个修订的Perdew-Burke-Ernzerhof广义梯度近似，提高了致密固体及其表面的平衡性质。
Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.