Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
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DOI：
10.1103/physrevlett.78.1396
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发表时间：
1997-02
影响因子：
8.6
通讯作者：
J. Perdew;K. Burke;M. Ernzerhof
中科院分区：
文献类型：
--
作者：
J. Perdew;K. Burke;M. Ernzerhof
对于表I中的分子Be 2、F2和P2，无限制的哈特里-福克解破坏了单重态自旋对称性，尽管密度泛函解没有破坏。对于这些对称性破缺的解决方案，UHF原子化能量分别为17，220，和141 kcalymol，和所有UHF原子化能量的平均绝对误差为69.8 kcalymol。计算了核电荷为Z的双电子离子的PBE相关能。`应更正为20.0479哈特里，与信函中所述的PBE值v = 0.046644一致。引用值20.0482哈特里是从G. G.霍夫曼，物理评论B 45，8730（1992）。参考文献[6]应该是“A. C. Scheiner、J. Baker和JW。Andzelm，J. Comput.（待出版）”。
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density-functional solutions do not. For these broken-symmetry solutions, the UHF atomization energies become 17, 220, and 141 kcalymol, respectively, and the mean absolute error of all the UHF atomization energies becomes 69.8 kcalymol. The PBE correlation energy of the two-electron ions of nuclear charge Z ! ` should be corrected to 20.0479 hartree, consistent with the PBE value v 0.046644 stated in the Letter. The quoted value 20.0482 hartree was obtained from the more refined v 0.046920 of G. G. Hoffman, Phys. Rev. B 45, 8730 (1992). Reference [6] should have been “A. C. Scheiner, J. Baker, and J. W. Andzelm, J. Comput. Chem. (to be published)”.