Journal of Jishou University(Natural Sciences Edition) ›› 2023, Vol. 44 ›› Issue (6): 90-96.DOI: 10.13438/j.cnki.jdzk.2023.06.014

• Micro-nano Optics • Previous Articles     Next Articles

Energy Functional of Orbital-Free Density Functional Theory for Sodium Metal Slab

LIU Runfeng,HU Qihong,ZHOU Fang,CHENG Xiaodi,WANG Xiaoyun,HUANG Yonggang   

  1. (College of Physics and Electromechanical Engineering,Jishou University,Jishou 416000,Hunan China)
  • Online:2023-11-25 Published:2023-12-19

Abstract: The method of using OF-DFT to study the ground-state density and work function of metal sodium plates was explored.Through extensive numerical experiments,it was determined that a vW kinetic energy functional weight of 0.4 is required to obtain accurate ground-state properties for metal sodium plates,and this kinetic energy functional weight is applicable to different exchange-correlation potentials.

Key words: orbital-free density functional theory, energy functional, ground-state properties, density functional theory

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