### Abstract

Recently, the authors implemented the linear-scaling divide-and-conquer (DC) quantum chemical methodologies into the GAMESS-US package, which is available without charge. In this Chapter, we summarized recent developments in the DC methods, namely, the density-matrix-based DC self-consistent field (SCF) and the DC-based post-SCF electron correlation methods. Especially, the DC-based post-SCF calculation is considerably efficient, i.e., its computational time achieves near-linear scaling with respect to the system size [O(N ^{1})] and the required memory and scratch sizes are hardly dependent on the system size [O(N ^{0})]. Numerical assessments also revealed the reliability of the DC methods.

Original language | English |
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Title of host publication | Challenges and Advances in Computational Chemistry and Physics |

Publisher | Springer |

Pages | 97-127 |

Number of pages | 31 |

DOIs | |

Publication status | Published - 2011 Jan 1 |

### Publication series

Name | Challenges and Advances in Computational Chemistry and Physics |
---|---|

Volume | 13 |

ISSN (Print) | 2542-4491 |

ISSN (Electronic) | 2542-4483 |

### Fingerprint

### Keywords

- Atomic basis function
- Coupled cluster method
- Density functional theory
- Divide-and-conquer method
- Electron correlation
- Hartree-Fock theory
- Møller-Plesset perturbation theory
- Self-consistent field calculation

### ASJC Scopus subject areas

- Computer Science Applications
- Chemistry (miscellaneous)
- Physics and Astronomy (miscellaneous)

### Cite this

*Challenges and Advances in Computational Chemistry and Physics*(pp. 97-127). (Challenges and Advances in Computational Chemistry and Physics; Vol. 13). Springer. https://doi.org/10.1007/978-90-481-2853-2_5

**Divide-and-conquer approaches to quantum chemistry : Theory and implementation.** / Kobayashi, Masato; Nakai, Hiromi.

Research output: Chapter in Book/Report/Conference proceeding › Chapter

*Challenges and Advances in Computational Chemistry and Physics.*Challenges and Advances in Computational Chemistry and Physics, vol. 13, Springer, pp. 97-127. https://doi.org/10.1007/978-90-481-2853-2_5

}

TY - CHAP

T1 - Divide-and-conquer approaches to quantum chemistry

T2 - Theory and implementation

AU - Kobayashi, Masato

AU - Nakai, Hiromi

PY - 2011/1/1

Y1 - 2011/1/1

N2 - Recently, the authors implemented the linear-scaling divide-and-conquer (DC) quantum chemical methodologies into the GAMESS-US package, which is available without charge. In this Chapter, we summarized recent developments in the DC methods, namely, the density-matrix-based DC self-consistent field (SCF) and the DC-based post-SCF electron correlation methods. Especially, the DC-based post-SCF calculation is considerably efficient, i.e., its computational time achieves near-linear scaling with respect to the system size [O(N 1)] and the required memory and scratch sizes are hardly dependent on the system size [O(N 0)]. Numerical assessments also revealed the reliability of the DC methods.

AB - Recently, the authors implemented the linear-scaling divide-and-conquer (DC) quantum chemical methodologies into the GAMESS-US package, which is available without charge. In this Chapter, we summarized recent developments in the DC methods, namely, the density-matrix-based DC self-consistent field (SCF) and the DC-based post-SCF electron correlation methods. Especially, the DC-based post-SCF calculation is considerably efficient, i.e., its computational time achieves near-linear scaling with respect to the system size [O(N 1)] and the required memory and scratch sizes are hardly dependent on the system size [O(N 0)]. Numerical assessments also revealed the reliability of the DC methods.

KW - Atomic basis function

KW - Coupled cluster method

KW - Density functional theory

KW - Divide-and-conquer method

KW - Electron correlation

KW - Hartree-Fock theory

KW - Møller-Plesset perturbation theory

KW - Self-consistent field calculation

UR - http://www.scopus.com/inward/record.url?scp=85034405547&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85034405547&partnerID=8YFLogxK

U2 - 10.1007/978-90-481-2853-2_5

DO - 10.1007/978-90-481-2853-2_5

M3 - Chapter

AN - SCOPUS:85034405547

T3 - Challenges and Advances in Computational Chemistry and Physics

SP - 97

EP - 127

BT - Challenges and Advances in Computational Chemistry and Physics

PB - Springer

ER -