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

doi:10.13438/j.cnki.jdzk.2023.06.014

Abstract

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

LIU Runfeng, HU Qihong, ZHOU Fang, CHENG Xiaodi, WANG Xiaoyun, HUANG Yonggang. Energy Functional of Orbital-Free Density Functional Theory for Sodium Metal Slab[J]. Journal of Jishou University(Natural Sciences Edition), 2023, 44(6): 90-96.

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