Divide-and-Conquer Linear-Scaling Quantum Chemical Computations

Hiromi Nakai*, Masato Kobayashi, Takeshi Yoshikawa, Junji Seino, Yasuhiro Ikabata, Yoshifumi Nishimura

*この研究の対応する著者

研究成果: Review article査読

9 被引用数 (Scopus)

抄録

Fragmentation and embedding schemes are of great importance when applying quantum-chemical calculations to more complex and attractive targets. The divide-and-conquer (DC)-based quantum-chemical model is a fragmentation scheme that can be connected to embedding schemes. This feature article explains several DC-based schemes developed by the authors over the last two decades, which was inspired by the pioneering study of DC self-consistent field (SCF) method by Yang and Lee (J. Chem. Phys. 1995, 103, 5674-5678). First, the theoretical aspects of the DC-based SCF, electron correlation, excited-state, and nuclear orbital methods are described, followed by the two-component relativistic theory, quantum-mechanical molecular dynamics simulation, and the introduction of three programs, including DC-based schemes. Illustrative applications confirmed the accuracy and feasibility of the DC-based schemes.

本文言語English
ページ(範囲)589-618
ページ数30
ジャーナルJournal of Physical Chemistry A
127
3
DOI
出版ステータスPublished - 2023 1月 26

ASJC Scopus subject areas

  • 物理化学および理論化学

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