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Chin. Phys. B, 2019, Vol. 28(5): 056401    DOI: 10.1088/1674-1056/28/5/056401

Variational and diffusion Monte Carlo simulations of a hydrogen molecular ion in a spherical box

Xuehui Xiao(肖学会), Kuo Bao(包括), Youchun Wang(王友春), Hui Xie(谢慧), Defang Duan(段德芳), Fubo Tian(田夫波), Tian Cui(崔田)
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China

The variational and diffusion Monte Carlo approaches are used to study the ground-state properties of a hydrogen molecular ion in a spheroidal box. In this work, we successfully treat the zero-point motion of protons in the same formalism with as of electrons and avoid the Born-Oppenheimer approximation in density function theory. The study shows that the total energy increases with the decrease in volume, and that the distance between protons decreases as the pressure increases. Considering the motion of protons, the kinetic energy of the electron is higher than that of the fixed model under the same conditions and increases by 5%. The kinetic energy of the proton is found to be small under high pressure, which is only a fraction of the kinetic energy of the electron.

Keywords:  Monte Carlo simulation      molecule-in-a-box model      high pressure  
Received:  14 January 2019      Revised:  26 February 2019      Accepted manuscript online: 
PACS:  64.60.De (Statistical mechanics of model systems (Ising model, Potts model, field-theory models, Monte Carlo techniques, etc.))  
  67.80.ff (Molecular hydrogen and isotopes)  
  61.43.Bn (Structural modeling: serial-addition models, computer simulation)  

Project supported by the National Key R&D Program of China (Grant No. 2018YFA0305900), the National Natural Science Foundation of China (Grant Nos. 51632002, 51572108, 91745203, 11634004, 11174102, and 1174121), the National Key Research and Development Program of China (Grant No. 2016YFB0201204), the Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT_15R23), and the National Fund for Fostering Talents of Basic Science, China (Grant No. J1103202). Parts of calculations were performed in the High Performance Computing Center (HPCC) of Jilin University.

Corresponding Authors:  Kuo Bao, Tian Cui     E-mail:;

Cite this article: 

Xuehui Xiao(肖学会), Kuo Bao(包括), Youchun Wang(王友春), Hui Xie(谢慧), Defang Duan(段德芳), Fubo Tian(田夫波), Tian Cui(崔田) Variational and diffusion Monte Carlo simulations of a hydrogen molecular ion in a spherical box 2019 Chin. Phys. B 28 056401

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