Hartree势相关交换泛函
Hartree potential dependent exchange functional
摘要：
我们引入了一种新的非本地成分的交换密度泛函的建设：减少哈特里参数，这是不变的密度的统一标度下，并代表确切的交换增强因子为一个和两个电子系统。将约化的Hartree参数与传统的元广义梯度近似（meta-GGA）半局域成分（即电子密度、电子梯度和动能密度）一起构造新一代交换泛函，称为u-meta-GGA.这个u-meta-GGA泛函对任何单电子和双电子系统都是精确的，是尺寸一致的和非经验的，满足均匀密度标度关系，并恢复了半经典原子理论的修正梯度展开式.对于原子、离子、凝胶球和分子，它表现出良好的准确性，通常优于meta-GGA交换泛函。我们的建设验证了使用减少哈特里成分的交换相关功能的发展，开辟了道路，在雅各布的阶梯分类的非经验密度泛函的一个额外的梯级。
英文摘要：
We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized gradient approximation (meta-GGA) semilocal ingredients (i.e. the electron density, its gradient and the kinetic energy density) to construct a new generation exchange functional, termed u-meta-GGA. This u-meta-GGA functional is exact for {the exchange of} any one- and two-electron systems, is size-consistent and non-empirical, satisfies the uniform density scaling relation, and recovers the modified gradient expansion derived from the semiclassical atom theory. For atoms, ions, jellium spheres, and molecules, it shows a good accuracy, being often better than meta-GGA exchange functionals. Our construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob's ladder classification of non-empirical density functionals.
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