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Updated: Jul 3, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Binding energy and geometry of e+ A (A=Li,Na) by the hyperspherical approach
Hui-Li Han1, Yong Li, Xian-Zhou Zhang
1State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, People's Republic of China. huilihan@wipm.ac.cn
Abstract:
We calculate the binding energy and geometry of the weakly bound e(+)Li and e(+)Na systems within the framework of hyperspherical coordinates. The Schrodinger equation in hyperangular coordinates is solved at a series of fixed hyper-radii using B-splines and the resulting coupled hyper-radial equation is solved using the slow variable discretization method developed by Tolstikhin et al. [J. Phys. B 29, L389 (1996)]. Great efforts are made in optimizing the distribution of B-splines to overcome the slow convergence of the binding energy and geometrical quantities. This approach allows us to obtain the results with improved convergence that are in good agreement with the best values reported to date. In addition, an analysis of the structure of the two systems is also made and the e(+)Na system is seen to exhibit quantum halo features.
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