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

Hiromi Nakai*, Takeshi Yoshikawa, Yutaro Nonaka

*この研究の対応する著者

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)7-14
ページ数8
ジャーナルJournal of Computational Chemistry
38
1
DOI
出版ステータスPublished - 2017 1 5

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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