量子化学的格点密度泛函理论
Lattice Density-Functional Theory for Quantum Chemistry
摘要：
我们提出了一个晶格密度泛函理论{ \it ab initio}量子化学或物理作为一个有效的方法，近似的全组态相互作用能和轨道职业的强关联电子的分子的路线。我们建立在晶格密度泛函理论的哈伯德模型，通过推导一个减少，然后完全量子化学哈密顿的Kohn-Sham方程，并展示了具有挑战性的问题，建模拉长键的六个氢原子的线性链的势能曲线的方法。在这里的准确性的Bethe-anonymous局域密度近似的量子化学系统进行了测试，我们发现，尽管这个近似的功能被设计为哈伯德模型，势曲线的形状一般同意全组态相互作用的结果。虽然对于非常拉伸的键存在差异，但这低于使用局域密度近似的标准密度泛函理论。
英文摘要：
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with strongly-correlated electrons. We build on lattice density-functional theory for the Hubbard model by deriving Kohn-Sham equations for a reduced then full quantum chemistry Hamiltonian, and demonstrate the method on the potential energy curves for the challenging problem of modelling elongating bonds in a linear chain of six hydrogen atoms. Here the accuracy of the Bethe-ansatz local-density approximation is tested for this quantum chemistry system and we find that, despite this approximate functional being designed for the Hubbard model, the shapes of the potential curves generally agree with the full configuration interaction results. Although there is a discrepancy for very stretched bonds, this is lower than when using standard density-functional theory with the local-density approximation.
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