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Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method.
J Phys Condens Matter 2019; 31(45):455901JP

Abstract

Ab initio electronic structure calculations within Kohn-Sham density functional theory requires a solution for 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.

Authors+Show Affiliations

State Key Lab of Superhard Materials and Innovation Center of Computational Physics Methods and Software, College of Physics, Jilin University, Changchun 130012, People's Republic of China.No affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

Journal Article

Language

eng

PubMed ID

31207590

Citation

Xu, Qiang, et al. "Ab Initio Electronic Structure Calculations Using a Real-space Chebyshev-filtered Subspace Iteration Method." Journal of Physics. Condensed Matter : an Institute of Physics Journal, vol. 31, no. 45, 2019, p. 455901.
Xu Q, Wang S, Xue L, et al. Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method. J Phys Condens Matter. 2019;31(45):455901.
Xu, Q., Wang, S., Xue, L., Shao, X., Gao, P., Lv, J., ... Ma, Y. (2019). Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method. Journal of Physics. Condensed Matter : an Institute of Physics Journal, 31(45), p. 455901. doi:10.1088/1361-648X/ab2a63.
Xu Q, et al. Ab Initio Electronic Structure Calculations Using a Real-space Chebyshev-filtered Subspace Iteration Method. J Phys Condens Matter. 2019 Nov 13;31(45):455901. PubMed PMID: 31207590.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Ab initio 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/pubmed PY - 2019/6/18/medline PY - 2019/6/18/entrez SP - 455901 EP - 455901 JF - Journal of physics. Condensed matter : an Institute of Physics journal JO - J Phys Condens Matter VL - 31 IS - 45 N2 - Ab initio electronic structure calculations within Kohn-Sham density functional theory requires a solution for 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 -