论文标题
高斯的基础功能，用于聚合物自洽原子理论
Gaussian Basis Functions for a Polymer Self-Consistent Field Theory of Atoms
论文作者
论文摘要
聚合物自洽场理论等效于量子密度功能理论的表示，以非正交基集的形式给出。给出了使用高斯基函数的球形对称系统的分子积分和自符抗方程，并计算了通过k的中性原子氢的结合能和径向电子密度。采用了确切的电子自我交联校正，并通过排除聚合物的思想来执行Pauli-Oxclusion原则。还对通过霓虹灯进行氢气进行了氢气，而没有一些易于取消误差的近似值。出于简单性的利益，两种情况都忽略了相关性，并且与哈特里奇异理论进行了比较。讨论了Pauli排斥潜力及其近似形式的含义，并使用尺度理论分析了Pauli模型的均匀电子密度情况，在这些情况下，Thomas-Fermi量子动能的正确形式和DIRAC交换校正的正确形式被恢复。
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems using Gaussian basis functions are given, and the binding energies and radial electron densities of neutral atoms hydrogen through krypton are calculated. An exact electron self-interaction correction is adopted and the Pauli-exclusion principle is enforced through ideas of polymer excluded-volume. The atoms hydrogen through neon are additionally examined without some approximations which permit cancellation of errors. Correlations are neglected for both cases in the interest of simplicity and comparisons are made with Hartree-Fock theory. The implications of the Pauli-exclusion potential and its approximate form are discussed, and the Pauli model is analyzed using scaling theory for the uniform electron density case where the correct form of the Thomas-Fermi quantum kinetic energy and the Dirac exchange correction are recovered.
