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

doi:10.1088/1674-1056/ad655a

中国物理B ›› 2024, Vol. 33 ›› Issue (10): 107101-107101.doi: 10.1088/1674-1056/ad655a

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

Guangdi Zhang(张广迪)¹, Li Mao(毛力)^1,2,†, and Hongxing Xu(徐红星)^1,2,3,4,‡

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

收稿日期:2024-05-21 修回日期:2024-07-11 接受日期:2024-07-19 发布日期:2024-09-19
通讯作者: Li Mao, Hongxing Xu E-mail:maoli@whu.edu.cn;hxxu@whu.edu.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant No. 2020YFA0211303) and the National Natural Science Foundation of China (Grant No. 91850207).

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

Guangdi Zhang(张广迪)¹, Li Mao(毛力)^1,2,†, and Hongxing Xu(徐红星)^1,2,3,4,‡

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

Received:2024-05-21 Revised:2024-07-11 Accepted:2024-07-19 Published:2024-09-19
Contact: Li Mao, Hongxing Xu E-mail:maoli@whu.edu.cn;hxxu@whu.edu.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2020YFA0211303) and the National Natural Science Foundation of China (Grant No. 91850207).

摘要/Abstract

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

Abstract: 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.

Key words: density functional theory, basis set, integrals precomputation, nanorod

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

02.60.Pn (Numerical optimization) 81.16.-c (Methods of micro- and nanofabrication and processing)

Guangdi Zhang(张广迪), Li Mao(毛力), and Hongxing Xu(徐红星). Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems[J]. 中国物理B, 2024, 33(10): 107101-107101.

Guangdi Zhang(张广迪), Li Mao(毛力), and Hongxing Xu(徐红星). Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems[J]. Chin. Phys. B, 2024, 33(10): 107101-107101.

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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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