论文标题
密度功能框架内的密闭h $^ - $ ion
Confined H$^-$ ion within a density functional framework
论文作者
论文摘要
在Kohn-Sham密度功能方法下，通过调用有力动机的基于工作功能的交换潜力，在Kohn-Sham密度功能方法下实现了狭窄的负氢离子的地面和激发态。仅交换结果接近Hartree-fock质量。选择局部参数化的Wigner型以及梯度和拉普拉斯依赖性的非本地Lee-Yang-Parr功能来研究电子相关效应。通过使用广义伪谱法遵守Dirichlet边界条件提取本征函数和特征值。报告了1s $^{2} $（$^{1} $ s），1S2S（$^{3,1} $ s）和1S2P（$^{3,1} $ P）状态的能量值。批判性地检查了在禁闭情况下相关功能的性能。目前的结果与可用文献非常吻合。此外，Shannon熵和Onicescu能量还用于地面和低谎言的单独兴奋的1S2S（$^{3} $ S）和1S2P（$^{3} $ P）状态。电子相关性的影响在较弱的限制限制中更为主要，并且随着限制强度的增加而衰减。从本质上讲，使用新配制的密度功能策略估算了能源和某些信息度量。
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near Hartree-Fock quality. Local parameterised Wigner-type, and gradient- and Laplacian-dependent non-local Lee-Yang-Parr functionals are chosen to investigate the electron correlation effects. Eigenfunctions and eigenvalues are extracted by using a generalized pseudospectral method obeying Dirichlet boundary condition. Energy values are reported for 1s$^{2}$ ($^{1}$S), 1s2s ($^{3,1}$S) and 1s2p ($^{3,1}$P) states. Performance of the correlation functionals in the context of confinement is examined critically. The present results are in excellent agreement with available literature. Additionally, Shannon entropy and Onicescu energy are offered for ground and low lying singly excited 1s2s ($^{3}$S) and 1s2p ($^{3}$P) states. The influence of electron correlation is more predominant in the weaker confinement limit and it decays with an increase in confinement strength. In essence, energy and some information measures are estimated using a newly formulated density functional strategy.
