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Ab initio </i> electronic structure calculations using a real-space Chebyshev-filtered subspace Iteration method.

Abstract

Ab initio electronic structure calculations within Kohn-Sham density functional theory requires a solution of the Kohn-Sham equation. However, the traditional self-consistent field (SCF) approach of solving the equation using iterative diagonalization exhibits an inherent cubic scaling behavior and becomes prohibitive for large systems. The Chebyshev-filtered subspace iteration (CheFSI) method holds considerable promise for large-system calculations by substantially accelerating the SCF procedure. Here, we employed a combination of the real space finite-difference formulation and CheFSI to solve the Kohn-Sham equation and implemented this approach in Ab initio Real-space Electronic Structure (ARES) software in a multi-processor, parallel environment. An improved scheme was proposed to generate the initial subspace of Chebyshev filtering in ARES efficiently, making it suitable for large-scale simulations. The accuracy, stability, and efficiency of the ARES software were illustrated by simulations of large-scale crystalline systems containing thousands of atoms.

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  • Authors+Show Affiliations

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    Jilin University, Changchun, 130012, CHINA.

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    Jilin University, Changchun, Jilin, CHINA.

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    Jilin University, Changchun, Jilin, CHINA.

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    Jilin University, Changchun, Jilin, CHINA.

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    Jilin University, Changchun, 130012, CHINA.

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    Jilin University, Changchun, Jilin, CHINA.

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    State Key Lab of Superhard Materials & Innovation Center of Computational Physics Methods and Software, College of Physics, Jilin University, Changchun, Jilin, CHINA.

    State Key Lab of Superhard Materials & Innovation Center of Computational Physics Methods and Software, College of Physics, Jilin University, Changchun, Jilin, CHINA.

    Source

    Pub Type(s)

    Journal Article

    Language

    eng

    PubMed ID

    31207590

    Citation

    Xu, Qiang, et al. "Ab Initio </i> Electronic Structure Calculations Using a Real-space Chebyshev-filtered Subspace Iteration Method." Journal of Physics. Condensed Matter : an Institute of Physics Journal, 2019.
    Xu Q, Wang S, Xue L, et al. Ab initio </i> electronic structure calculations using a real-space Chebyshev-filtered subspace Iteration method. J Phys Condens Matter. 2019.
    Xu, Q., Wang, S., Xue, L., Shao, X., Gao, P., Lv, J., ... Ma, Y. (2019). Ab initio </i> electronic structure calculations using a real-space Chebyshev-filtered subspace Iteration method. Journal of Physics. Condensed Matter : an Institute of Physics Journal, doi:10.1088/1361-648X/ab2a63.
    Xu Q, et al. Ab Initio </i> Electronic Structure Calculations Using a Real-space Chebyshev-filtered Subspace Iteration Method. J Phys Condens Matter. 2019 Jun 17; PubMed PMID: 31207590.
    * Article titles in AMA citation format should be in sentence-case
    TY - JOUR T1 - Ab initio </i> electronic structure calculations using a real-space Chebyshev-filtered subspace Iteration method. AU - Xu,Qiang, AU - Wang,Sheng, AU - Xue,Lantian, AU - Shao,Xuecheng, AU - Gao,Pengyue, AU - Lv,Jian, AU - Wang,Yanchao, AU - Ma,Yanming, Y1 - 2019/06/17/ PY - 2019/6/18/entrez PY - 2019/6/18/pubmed PY - 2019/6/18/medline KW - Chebyshev filtering KW - Kohn–Sham equation KW - density functional theory JF - Journal of physics. Condensed matter : an Institute of Physics journal JO - J Phys Condens Matter N2 - Ab initio electronic structure calculations within Kohn-Sham density functional theory requires a solution of the Kohn-Sham equation. However, the traditional self-consistent field (SCF) approach of solving the equation using iterative diagonalization exhibits an inherent cubic scaling behavior and becomes prohibitive for large systems. The Chebyshev-filtered subspace iteration (CheFSI) method holds considerable promise for large-system calculations by substantially accelerating the SCF procedure. Here, we employed a combination of the real space finite-difference formulation and CheFSI to solve the Kohn-Sham equation and implemented this approach in Ab initio Real-space Electronic Structure (ARES) software in a multi-processor, parallel environment. An improved scheme was proposed to generate the initial subspace of Chebyshev filtering in ARES efficiently, making it suitable for large-scale simulations. The accuracy, stability, and efficiency of the ARES software were illustrated by simulations of large-scale crystalline systems containing thousands of atoms. SN - 1361-648X UR - https://www.unboundmedicine.com/medline/citation/31207590/<i>Ab_initio_</i>_electronic_structure_calculations_using_a_real-space_Chebyshev-filtered_subspace_Iteration_method L2 - https://doi.org/10.1088/1361-648X/ab2a63 DB - PRIME DP - Unbound Medicine ER -