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Implementation of Parallel Matrix Diagonalization for Ab-Initio Molecular Dynamics Program using ScaLAPACK
https://doi.org/10.24517/00011970
https://doi.org/10.24517/0001197027475dd0-30ef-4be8-8b84-05cc8cacf9a3
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
ISCS2013Proceedings-39-43.pdf (223.8 kB)
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| Item type | 報告書 / Research Paper(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-10-03 | |||||
| タイトル | ||||||
| タイトル | Implementation of Parallel Matrix Diagonalization for Ab-Initio Molecular Dynamics Program using ScaLAPACK | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_18ws | |||||
| 資源タイプ | research report | |||||
| ID登録 | ||||||
| ID登録 | 10.24517/00011970 | |||||
| ID登録タイプ | JaLC | |||||
| 著者 |
Gunawan, Indra
× Gunawan, Indra× Obata, Masao× Nakamura, Makoto× Martoprawird, Muhamad A.× Oda, Tatsuki |
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| 書誌情報 |
Recent development in computational science : Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan 巻 4, p. 39-43, 発行日 2013-02-01 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 2223-0785 | |||||
| 出版者 | ||||||
| 出版者 | Kanazawa e-Publishing | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | A matrix diagonalization is one of the most time-consuming parts of the ab-initio molecular dynamics programs. The bigger system to be simulated, the bigger matrix needs to be diagonalized to obtain the eigenvalues and eigenvectors. To raise this matter, we have applied ma-trix diagonalization provided by Scalable Linear Algebra PACKage (ScaLAPACK) to the ab-initio molecular dynamics program. We analyzed the efficiency of RS routine provided by EISPACK and PDSYEVX and PZHEEVX by ScaLAPACK. | |||||
| 権利 | ||||||
| 権利情報 | Organizing Committee of ISCS 2013 | |||||
| 著者版フラグ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
