首页|Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems
Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems
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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 computa-tions.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.
density functional theorybasis setintegrals precomputationnanorod
张广迪、毛力、徐红星
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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
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National Key Research and Development Program of ChinaNational Natural Science Foundation of China
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