基于对密度泛函理论的扩展Hartree-Fock方法
Extended Hartree-Fock method based on pair density functional theory
摘要：
构造了一个以二体泛函为基本变量的实用电子结构方法。该方法的基本形式等价于Hartree-Fock密度矩阵泛函理论[M. Levy在{ \it密度矩阵和密度泛函}，R. Erdahl和V.H.小史密斯，D. Reidel，（1987）]。该方法的实现包括求解Hartree-Fock方程，并使用得到的轨道来计算两体修正以解释相关性。修正项的构造使得在没有外部电势的情况下系统的能量可以对应于均匀电子气能量的近似表达式。在这项工作中，我们使用的近似表达式是基于均匀电子气的高密度极限。自相互作用被排除在二体泛函本身之外。结果表明，我们对密度为基础的功能不遭受发散时，在许多密度泛函均匀缩放应用。基于我们的对密度泛函的计算导致原子测试用例的相关能量的定量结果。
英文摘要：
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density Matrices and Density Functionals}, Ed. R. Erdahl and V. H. Smith Jr., D. Reidel, (1987)]. The implementation of the method consists of solving Hartree-Fock equations and using the resulting orbitals to calculate two-body corrections to account for correlation. The correction terms are constructed so that the energy of the system in the absence of external potentials can be made to correspond to approximate expressions for the energy of the homogeneous electron gas. In this work the approximate expressions we use are based on the high-density limit of the homogeneous electron gas. Self-interaction is excluded from the two-body functional itself. It is shown that our pair density based functional does not suffer from the divergence present in many density functionals when homogeneous scaling is applied. Calculations based on our pair density functional lead to quantitative results for the correlation energies of atomic test cases.
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