Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

The ability to perform ab initio electronic structure calculations that scale linearly with the
system size is one of the central aims in theoretical chemistry. In this study, the …

Conspectus Quantum mechanics (QM) has revolutionized our understanding of the structure
and reactivity of small molecular systems. Given the tremendous impact of QM in this …

This paper describes the extension of the linear-scaling divide-and-conquer (DC)-based
correlation method to the coupled cluster with singles and doubles excitations (CCSD) …

We have reported the divide-and-conquer (DC)-based linear-scaling correlation treatment of
coupled-cluster method with single and double excitations (CCSD)[Kobayashi and Nakai, J …

Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …

We present the methodology and applications of multicomponent molecular orbital
(MC_MO) method, which can take into account of the quantum effect of light particles, such …

The authors have developed a fragmentation-based linear-scaling electronic structure
calculation strategy named the divide-and-conquer (DC) method, which has been …

Abstract Many Divide‐and‐Conquer based approaches are being developed to overcome
the high scaling problem of the ab initio methods. In this work, one such method, Molecular …