Fragmentation-Based Linear-Scaling Method for Strongly Correlated Systems: Divide-and-Conquer Hartree-Fock-Bogoliubov Method, Its Energy Gradient, and Applications to Graphene Nano-Ribbon Systems

被引：0

作者：

Kobayashi, Masato ^{[1
,2
]}

Kodama, Ryosuke ^{[1
]}

Akama, Tomoko ^{[2
]}

Taketsugu, Tetsuya ^{[1
,2
]}

机构：

[1] Hokkaido Univ, Fac Sci, Dept Chem, Sapporo 0600810, Japan

[2] Hokkaido Univ, Inst Chem React Design & Discovery WPI ICReDD, Sapporo 0010021, Japan

来源：

CHEMISTRY-SWITZERLAND | 2025年 / 7卷 / 02期

关键词：

quantum chemistry; electronic structure theory; electron correlation; large system; static correlation; diradical; ELECTRONIC-STRUCTURE; FORCE-CONSTANTS; GEOMETRIES;

D O I：

10.3390/chemistry7020046

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This study introduces a fragmentation-based linear-scaling method for strongly correlated systems, specifically the divide-and-conquer Hartree-Fock-Bogoliubov (DC-HFB) approach. Two energy gradient formulations of the DC-HFB method are derived and implemented, enabling efficient optimization of molecular geometries in large systems. This method is applied to graphene nanoribbons (GNRs) to explore their geometries and polyradical characters. Numerical results demonstrate that the present DC-HFB method has the potential to treat the static electron correlation and predict diradical character in GNRs, offering new avenues for studying large-scale strongly correlated systems.

引用

页数：18