Semianalytical wavefunctions and Kohn-Sham exchange-correlation potentials for two-electron atomic systems in two-dimensions
Semianalytical wavefunctions and Kohn-Sham exchange-correlation potentials for two-electron atomic systems in two-dimensions
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DOI：
10.1088/1361-6455/ab56be
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发表时间：
2020-02-14
影响因子：
1.6
通讯作者：
Samal, Prasanjit
中科院分区：
文献类型：
--
作者：
Singh, Rabeet;Kumar, Ashish;Samal, Prasanjit
我们提出了二维两电子原子系统的精确半解析波函数。这些波函数考虑了由于外部电势和电子-电子相互作用的库仑性质而产生的尖点条件，以及屏蔽效应。第一个波函数是由三维双电子原子和离子的Le sech波函数激发的，而第二个波函数是通过自洽求解类薛定谔方程得到的，它是为了给Le sech波函数更多的变分自由度而构造的。能量、密度和其他量的结果具有很高的精度，因此可能对发展和检验二维系统的密度泛函方法起到重要作用。
We propose accurate semianalytical wavefunctions for two-electron atomic systems in two-dimensions. These wavefunctions take into account the cusp conditions arising due to the Coulombic nature of external potential and electron-electron interaction, and the screening effects. The first wavefunction is motivated by the Le Sech wavefunction for two-electron atoms and ions in three-dimensions while the second one is constructed to give more variational freedom to the Le Sech wavefunction and is obtained by solving a Schrodinger like equation self-consistently. The results for energies, densities and other quantities are highly accurate and therefore may play an essential role in developing and testing density functional methods for two-dimensional systems.