Tao Jianmin, Perdew John P, Staroverov Viktor N, Scuseria Gustavo E
Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.
Phys Rev Lett. 2003 Oct 3;91(14):146401. doi: 10.1103/PhysRevLett.91.146401. Epub 2003 Sep 30.
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters. The exchange and correlation terms respect two paradigms: one- or two-electron densities and slowly varying densities, and so describe both molecules and solids with high accuracy, as shown by extensive numerical tests. This functional completes the third rung of "Jacob's ladder" of approximations, above the local spin density and GGA rungs.
电子密度、其梯度以及科恩-沈轨道动能密度是元广义梯度近似（meta-GGA）的局部要素。我们构建了一种用于交换关联能的元-GGA密度泛函，它满足精确约束且无需经验参数。交换项和关联项遵循两种范式：单电子或双电子密度以及缓慢变化的密度，因此能高精度地描述分子和固体，大量数值测试表明了这一点。该泛函完善了近似“雅各布天梯”的第三级，高于局域自旋密度和GGA这两级。
