### 抄録

Schrödinger and relativistic Dirac equations are the most fundamental equations in quantum mechanics and govern most phenomena in molecular material science. In spite of this importance, exact solutions of these equations have not been done for over 80 years after the discovery. However, recently, one of the authors was successful to propose a general theory of solving these equations in high accuracy. Further, the method proposed for general atoms and molecules is suitable for massively parallel computing since we introduce the sampling method that requires the local Schrödinger equation to be satisfied at all the sampled points. In this presentation, we will show some examples of applications of our method to general atoms and molecules. Our purpose is to propose accurately predictive quantum chemistry with the solutions of the Schrödinger and relativistic Dirac equations. There, the massively parallel super computing should be of much help for realizing this purpose.

元の言語 | English |
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ホスト出版物のタイトル | Proceedings - 2012 SC Companion: High Performance Computing, Networking Storage and Analysis, SCC 2012 |

ページ | 1393-1394 |

ページ数 | 2 |

DOI | |

出版物ステータス | Published - 2012 |

外部発表 | Yes |

イベント | 2012 SC Companion: High Performance Computing, Networking Storage and Analysis, SCC 2012 - Salt Lake City, UT 継続期間: 2012 11 10 → 2012 11 16 |

### Other

Other | 2012 SC Companion: High Performance Computing, Networking Storage and Analysis, SCC 2012 |
---|---|

市 | Salt Lake City, UT |

期間 | 12/11/10 → 12/11/16 |

### Fingerprint

### ASJC Scopus subject areas

- Computational Theory and Mathematics
- Computer Science Applications
- Software

### これを引用

*Proceedings - 2012 SC Companion: High Performance Computing, Networking Storage and Analysis, SCC 2012*(pp. 1393-1394). [6495993] https://doi.org/10.1109/SC.Companion.2012.210

**Poster : Solving the schrödinger and dirac equations of atoms and molecules with massively parallel computer.** / Nakashima, Hiroyuki; Ishikawa, Atsushi; Kurokawa, Yusaku I.; Nakatsuji, Hiroshi.

研究成果: Conference contribution

*Proceedings - 2012 SC Companion: High Performance Computing, Networking Storage and Analysis, SCC 2012.*, 6495993, pp. 1393-1394, 2012 SC Companion: High Performance Computing, Networking Storage and Analysis, SCC 2012, Salt Lake City, UT, 12/11/10. https://doi.org/10.1109/SC.Companion.2012.210

}

TY - GEN

T1 - Poster

T2 - Solving the schrödinger and dirac equations of atoms and molecules with massively parallel computer

AU - Nakashima, Hiroyuki

AU - Ishikawa, Atsushi

AU - Kurokawa, Yusaku I.

AU - Nakatsuji, Hiroshi

PY - 2012

Y1 - 2012

N2 - Schrödinger and relativistic Dirac equations are the most fundamental equations in quantum mechanics and govern most phenomena in molecular material science. In spite of this importance, exact solutions of these equations have not been done for over 80 years after the discovery. However, recently, one of the authors was successful to propose a general theory of solving these equations in high accuracy. Further, the method proposed for general atoms and molecules is suitable for massively parallel computing since we introduce the sampling method that requires the local Schrödinger equation to be satisfied at all the sampled points. In this presentation, we will show some examples of applications of our method to general atoms and molecules. Our purpose is to propose accurately predictive quantum chemistry with the solutions of the Schrödinger and relativistic Dirac equations. There, the massively parallel super computing should be of much help for realizing this purpose.

AB - Schrödinger and relativistic Dirac equations are the most fundamental equations in quantum mechanics and govern most phenomena in molecular material science. In spite of this importance, exact solutions of these equations have not been done for over 80 years after the discovery. However, recently, one of the authors was successful to propose a general theory of solving these equations in high accuracy. Further, the method proposed for general atoms and molecules is suitable for massively parallel computing since we introduce the sampling method that requires the local Schrödinger equation to be satisfied at all the sampled points. In this presentation, we will show some examples of applications of our method to general atoms and molecules. Our purpose is to propose accurately predictive quantum chemistry with the solutions of the Schrödinger and relativistic Dirac equations. There, the massively parallel super computing should be of much help for realizing this purpose.

KW - Local Schrödinger equation method

KW - Solving the relativistic Dirac equation

KW - Solving the Schrödinger equation

UR - http://www.scopus.com/inward/record.url?scp=84876530771&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84876530771&partnerID=8YFLogxK

U2 - 10.1109/SC.Companion.2012.210

DO - 10.1109/SC.Companion.2012.210

M3 - Conference contribution

AN - SCOPUS:84876530771

SN - 9780769549569

SP - 1393

EP - 1394

BT - Proceedings - 2012 SC Companion: High Performance Computing, Networking Storage and Analysis, SCC 2012

ER -