Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems  

作　　者：Guangdi Zhang Li Mao Hongxing Xu 张广迪;毛力;徐红星(School of Physics and Technology,Wuhan University,Wuhan 430070,China;Wuhan Institute of Quantum Technology,Wuhan 430205,China;School of Microelectronics,Wuhan University,Wuhan 430072,China;Henan Academy of Sciences,Zhengzhou 450046,China)

机构地区：[1]School of Physics and Technology,Wuhan University,Wuhan 430070,China [2]Wuhan Institute of Quantum Technology,Wuhan 430205,China [3]School of Microelectronics,Wuhan University,Wuhan 430072,China [4]Henan Academy of Sciences,Zhengzhou 450046,China

出　　处：《Chinese Physics B》2024年第10期349-355,共7页中国物理B（英文版）

基　　金：supported by the National Key Research and Development Program of China(Grant No.2020YFA0211303);the National Natural Science Foundation of China(Grant No.91850207);the numerical calculations in this paper have been done on the supercomputing system in the Supercomputing Center of Wuhan University.

摘　　要：In real space density functional theory calculations,the effective potential depends on the electron density,requiring self-consistent iterations,and numerous integrals at each step,making the process time-consuming.In our research,we propose an optimization method to expedite density functional theory(DFT)calculations for systems with large aspect ratios,such as metallic nanorods,nanowires,or scanning tunneling microscope tips.This method focuses on employing basis set to expand the electron density,Coulomb potential,and exchange-correlation potential.By precomputing integrals and caching redundant results,this expansion streamlines the integration process,significantly accelerating DFT computations.As a case study,we have applied this optimization to metallic nanorod systems of various radii and lengths,obtaining corresponding ground-state electron densities and potentials.

关 键 词：density functional theory basis set integrals precomputation nanorod 

分 类 号：O469[理学—凝聚态物理]