Computation of screened two-electron matrix elements
Computation of screened two-electron matrix elements
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DOI：
10.1002/qua.24431
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发表时间：
2013-08
影响因子：
2.2
通讯作者：
O. Certík;P. Winkler
中科院分区：
文献类型：
--
作者：
O. Certík;P. Winkler
提出了筛选环境中原子的计算研究。针对筛选德拜电子-电子以及电子-核相互作用，提出了在斯莱特型轨道基础上原子 Hartree-Fock 方程的数值解。斯莱特积分使用高斯-拉盖尔积分进行计算。给出了各种原子和德拜长度的详细数值结果，建立了该方法，并显示了电子-核和电子-电子屏蔽的相反效应，这些效应可能会导致从实验等离子体数据中提取的物理属性的模糊性。给出了收敛特性的详细讨论。本研究的相关结果表明，当前的展开方法和先前发表的勒让德展开方法（Winkler, Int. J. Quantum Chem. 2010, 110, 3129）在德拜筛选长度的不同区域具有最佳收敛特性。这对于应用程序来说很重要。此外，新的扩展方法可以用于其他方法失败的其他筛选潜力。 © 2013 Wiley 期刊公司。
Computational studies are presented for atoms in screening environments. Numerical solution of atomic Hartree–Fock equations in the Slater type orbitals basis are presented for screened Debye electron–electron as well as electron–nucleus interaction. Slater integrals are evaluated using a Gauss–Laguerre quadrature. Detailed numerical results are presented for various atoms and Debye lengths establishing the method as well as showing the opposing effects of electron–nucleus and electron–electron screening that may induce ambiguity in physical properties extracted from experimental plasma data. A detailed discussion of convergence properties is given. The relevant outcome of the present study revealed the fact that the present expansion method and the previously published Legendre expansion method (Winkler, Int. J. Quantum Chem. 2010, 110, 3129) have their best convergence properties in different regions of the Debye screening length. This is important for applications. In addition, the new expansion method can be implemented for other screening potentials, where other approaches fail. © 2013 Wiley Periodicals, Inc.