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Nakai H, Yoshikawa T, Nonaka Y. Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems. J Comput Chem. 2016;38(1):7-14doi: 10.1002/jcc.24507.
Nakai, H., Yoshikawa, T., & Nonaka, Y. (2017). Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems. Journal of computational chemistry, 38(1), 7-14. https://doi.org/10.1002/jcc.24507
Nakai, Hiromi, et al. "Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems." Journal of computational chemistry vol. 38,1 (2017): 7-14. doi: https://doi.org/10.1002/jcc.24507
Nakai H, Yoshikawa T, Nonaka Y. Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems. J Comput Chem. 2017 Jan 05;38(1):7-14. doi: 10.1002/jcc.24507. Epub 2016 Oct 05. PMID: 27706818.
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J Comput Chem. 2017 Jan 05;38(1):7-14. doi: 10.1002/jcc.24507. Epub 2016 Oct 05.

Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems.

Journal of computational chemistry

Hiromi Nakai, Takeshi Yoshikawa, Yutaro Nonaka

Affiliations

  1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, 169-8555, Japan.
  2. Research Institute for Science and Engineering, Waseda University, Tokyo, 169-8555, Japan.
  3. CREST, Japan Science and Technology Agency, Saitama, 332-0012, Japan.
  4. ESICB, Kyoto University, Kyoto, 615-8520, Japan.

PMID: 27706818 DOI: 10.1002/jcc.24507

Abstract

This study presents an efficient algorithm to search for the poles of dynamic polarizability to obtain excited states of large systems with nonlocal excitation nature. The present algorithm adopts a homogeneous search with a constant frequency interval and a bisection search to achieve high accuracy. Furthermore, the subtraction process of the information about the detected poles from the total dynamic polarizability is used to extract the undetected pole contributions. Numerical assessments confirmed the accuracy and efficiency of the present algorithm in obtaining the excitation energies and oscillator strengths of all dipole-allowed excited states. A combination of the present pole-search algorithm and divide-and-conquer-based dynamic polarizability calculations was found to be promising to treat nonlocal excitations of large systems. © 2016 Wiley Periodicals, Inc.

© 2016 Wiley Periodicals, Inc.

Keywords: dynamic polarizability; excited state; linear scaling; time-dependent density functional theory

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