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Volume 28, Issue 3
On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation

Yang Kuang & Guanghui Hu

DOI: 10.4208/cicp.OA-2019-0024

Commun. Comput. Phys., 28 (2020), pp. 999-1018.

Published online: 2020-07

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  • Abstract

It is found that imaginary time propagation method can effectively deliver a convergent result in solving Kohn–Sham equation, but a sufficient long simulation is needed to reach an accurate enough result, while the self-consistent field iteration method for Kohn–Sham equation can be more efficient when it works, but it sometimes suffers from divergence. In this work, we take advantage of the convergence of imaginary time propagation method by generating a quality initial guess to improve the behavior of self-consistent field iteration. A number of numerical experiments successfully show that i). for those self-consistent field iterations which are sensitive to the initial guess, the results obtained from imaginary time propagation method make the iterations converge, and ii). generally, the convergence of self-consistent field iteration can be accelerated by imaginary time propagation method. It is shown that all-electron models can be resolved well with the proposed method.

  • Keywords

Self-consistent field iteration, imaginary time propagation, finite element method, all-electron calculation.

  • AMS Subject Headings

35Q55, 65N30

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

garyhu@umac.mo (Guanghui Hu)

  • BibTex
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  • TXT
@Article{CiCP-28-999, author = {Kuang , Yang and Hu , Guanghui}, title = {On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation}, journal = {Communications in Computational Physics}, year = {2020}, volume = {28}, number = {3}, pages = {999--1018}, abstract = {

It is found that imaginary time propagation method can effectively deliver a convergent result in solving Kohn–Sham equation, but a sufficient long simulation is needed to reach an accurate enough result, while the self-consistent field iteration method for Kohn–Sham equation can be more efficient when it works, but it sometimes suffers from divergence. In this work, we take advantage of the convergence of imaginary time propagation method by generating a quality initial guess to improve the behavior of self-consistent field iteration. A number of numerical experiments successfully show that i). for those self-consistent field iterations which are sensitive to the initial guess, the results obtained from imaginary time propagation method make the iterations converge, and ii). generally, the convergence of self-consistent field iteration can be accelerated by imaginary time propagation method. It is shown that all-electron models can be resolved well with the proposed method.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2019-0024}, url = {http://global-sci.org/intro/article_detail/cicp/17670.html} }
TY - JOUR T1 - On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation AU - Kuang , Yang AU - Hu , Guanghui JO - Communications in Computational Physics VL - 3 SP - 999 EP - 1018 PY - 2020 DA - 2020/07 SN - 28 DO - http://doi.org/10.4208/cicp.OA-2019-0024 UR - https://global-sci.org/intro/article_detail/cicp/17670.html KW - Self-consistent field iteration, imaginary time propagation, finite element method, all-electron calculation. AB -

It is found that imaginary time propagation method can effectively deliver a convergent result in solving Kohn–Sham equation, but a sufficient long simulation is needed to reach an accurate enough result, while the self-consistent field iteration method for Kohn–Sham equation can be more efficient when it works, but it sometimes suffers from divergence. In this work, we take advantage of the convergence of imaginary time propagation method by generating a quality initial guess to improve the behavior of self-consistent field iteration. A number of numerical experiments successfully show that i). for those self-consistent field iterations which are sensitive to the initial guess, the results obtained from imaginary time propagation method make the iterations converge, and ii). generally, the convergence of self-consistent field iteration can be accelerated by imaginary time propagation method. It is shown that all-electron models can be resolved well with the proposed method.

Kuang , Yang and Hu , Guanghui. (2020). On Stabilizing and Accelerating SCF Using ITP in Solving Kohn–Sham Equation. Communications in Computational Physics. 28 (3). 999-1018. doi:10.4208/cicp.OA-2019-0024
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