Variational and diffusion Monte Carlo simulations of a hydrogen molecular ion in a spherical box
Xiao Xuehui, Bao Kuo †, Wang Youchun, Xie Hui, Duan Defang, Tian Fubo, Cui Tian ‡
       

The ground-state energy (E) of hydrogen molecular ion versus the volume (V) of the spheroidal box. Black squares are our DMC calculation results. Red circles represent LeSar’s results,[8] and green triangles represent Silva’s calculation results.[6] The trends of the three curves are basically consistent, but our calculation results are larger.