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^‡

(a) The average T_e versus the volume V and (b) T_e versus 1/V. The black squares are our results in the mobile model, and the red circles are our results in the fixed model. In panel (a), as the volume increases, the kinetic energy of the electron T_e decreases, and the T_e we calculated in the mobile model is larger than that calculated in the fixed model. In panel (b), T_e and 1/V in the two models are basically proportional to each other.