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Divide-and-Conquer Linear-Scaling Quantum Chemical Computations.

Hiromi Nakai^1,2, Masato Kobayashi^3,4, Takeshi Yoshikawa⁵

¹Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo169-8555, Japan.

The Journal of Physical Chemistry. A

|January 11, 2023

Summary

This summary is machine-generated.

This study presents advanced divide-and-conquer (DC) quantum-chemical methods for complex molecular calculations. These fragmentation and embedding schemes offer accurate and feasible solutions for challenging chemical targets.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

Fragmentation and embedding schemes are crucial for quantum-chemical calculations on complex molecular systems.
The divide-and-conquer (DC) model offers a robust fragmentation approach compatible with embedding methods.

Purpose of the Study:

To review and explain various DC-based quantum-chemical schemes developed over two decades.
To highlight the theoretical advancements in DC methods for SCF, electron correlation, excited states, and nuclear orbitals.

Main Methods:

The article details theoretical aspects of DC-based self-consistent field (SCF), electron correlation, excited-state, and nuclear orbital methods.
It also covers two-component relativistic theory, quantum-mechanical molecular dynamics, and associated software.

Main Results:

The developed DC-based schemes have been applied to various problems, demonstrating their accuracy.
Illustrative applications confirm the practical feasibility of these advanced computational methods.

Conclusions:

The DC-based quantum-chemical model provides a powerful framework for tackling complex molecular systems.
These methods offer accurate and efficient solutions, advancing the field of computational chemistry.