Divide-and-Conquer Linear-Scaling Quantum Chemical Computations

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

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)589-618
Number of pages30
JournalJournal of Physical Chemistry A
Volume127
Issue number3
DOIs
Publication statusPublished - 2023 Jan 26

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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