修改HF程序以包括筛选效应
Modifying the HF procedure to include screening effects
摘要：
提出了一种自洽的公式来推广HF格式并加入屏蔽效应。为此目的，在第一步中，能量泛函由完整的哈密顿量的平均值定义，不是在斯莱特行列式状态下，而是在斯莱特行列式中库仑加核（jeldom电荷）的绝热连接的结果中。之后，能量泛函定义的屏蔽近似定义在一个图解的方式，通过施加一个特殊的“屏蔽”的限制，在威克膨胀保留的收缩。单粒子轨道的广义自组成方程组是通过施加极值条件而写出的。该方案适用于均匀电子气。通过假设屏蔽是静态的并且电子之间的平均距离接近于玻尔半径来简化讨论之后，通过迭代来求解电子光谱和静态屏蔽特性的方程。自洽结果的自能色散并没有显示出消失的状态密度在费米能级的HF自能谱预测。在这种极端的非延迟近似下，直接势和交换势都被强屏蔽，能量也比通常的HF方案高。然而，在精确解中包含延迟和与问题的介电响应相关联的求和规则，可以导致能量降低。这些影响将在工作的扩展中加以考虑。
英文摘要：
A self-consistent formulation is proposed to generalize the HF scheme with the incorporation of screening effects. For this purpose in a first step, an energy functional is defined by the mean value for the full Hamiltonian, not in a Slater determinant state, but in the result of the adiabatic connection of Coulomb plus the nuclear (jellium charge) in the Slater determinant. Afterwards, the energy functional defining the screening approximation is defined in a diagrammatic way, by imposing a special "screening" restriction on the contractions retained in the Wick expansion. The generalized self-consisting set of equations for the one particle orbitals are written by imposing the extremum conditions. The scheme is applied to the homogeneous electron gas. After simplifying the discussion by assuming the screening as static and that the mean distance between electrons is close to the Bohr radius, the equations for the electron spectrum and the static screening properties are solved by iterations. The self-consistent results for the self-energies dispersion does not show the vanishing density of states at the Fermi level predicted by the HF self-energy spectrum. In this extreme non retarded approximation, both, the direct and the exchange potentials are strongly screened, and the energy is higher that the one given by the usual HF scheme. However, the inclusion of the retardation in the exact solution and the sum rules associated to the dielectric response of the problem, can lead to energy lowering. These effects will be considered in the extension of the work.
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