Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level

Hiromi Nakai*, Takeshi Yoshikawa

*この研究の対応する著者

研究成果: Article査読

13 被引用数 (Scopus)

抄録

In this study, we developed an excited-state calculation method for large systems using dynamical polarizabilities at the time-dependent density functional theory level. Three equivalent theories, namely, coupled-perturbed self-consistent field (CPSCF), random phase approximation (RPA), and Green function (GF), were extended to linear-scaling methods using the divide-and-conquer (DC) technique. The implementations of the standard and DC-based CPSCF, RPA, and GF methods are described. Numerical applications of these methods to polyene chains, single-wall carbon nanotubes, and water clusters confirmed the accuracy and efficiency of the DC-based methods, especially DC-GF.

本文言語English
論文番号124123
ジャーナルJournal of Chemical Physics
146
12
DOI
出版ステータスPublished - 2017 3 28

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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