本文主要研究内容
作者肖学会,包括,王友春,谢慧,段德芳,田夫波,崔田（2019）在《Variational and diffusion Monte Carlo simulations of a hydrogen molecular ion in a spherical box》一文中研究指出：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.
Abstract
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.
论文参考文献
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论文详细介绍
论文作者分别是来自Chinese Physics B的肖学会,包括,王友春,谢慧,段德芳,田夫波,崔田，发表于刊物Chinese Physics B2019年05期论文，是一篇关于,Chinese Physics B2019年05期论文的文章。本文可供学术参考使用，各位学者可以免费参考阅读下载，文章观点不代表本站观点，资料来自Chinese Physics B2019年05期论文网站，若本站收录的文献无意侵犯了您的著作版权，请联系我们删除。
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肖学会：Variational and diffusion Monte Carlo simulations of a hydrogen molecular ion in a spherical box论文
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