Cusp-condition constraints and the thermodynamic properties of dense hot hydrogen

K. Nagao, S. A. Bonev, N. W. Ashcroft

研究成果: Article査読

21 被引用数 (Scopus)

抄録

The thermodynamic properties of liquid hydrogen are investigated at high densities and high temperatures where full molecular dissociation is expected to be attained. Nonlinear electronic response is taken into consideration by imposing rigorous cusp-condition constraints on the electron-nucleus (proton or deuteron) structure factor, and by requiring that it leads to the form of a linear-response theory in the high-density and high-temperature limits. The aim of the new structure factor is to account properly for the accumulation of the electron charge at distances from the nuclei where linear-response theory is insufficient. Using a quasi-one-component model and the Gibbs-Bogoliubov inequality with a hard-sphere reference system, it is shown that, compared with the commonly used linear methods, response with an enforced cusp condition lowers the free energy and leads to a better agreement with recent ab initio calculations in the energy and pressure of the hydrogen plasma.

本文言語English
論文番号224111
ページ(範囲)2241111-22411112
ページ数20170002
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
64
22
出版ステータスPublished - 2001 12 1
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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