抄録
The application of conventional ab initio methods to large high-spin systems remains challenging because CPU time rapidly increases with the system size. The unrestricted elongation method performs stepwise electronic structure calculations for large high-spin systems and can reproduce the results of conventional methods, i.e., achieve a very small total energy error (a.u. per atom). Moreover, a polarizable continuum model (PCM) method is incorporated for the estimation of solvent effect and it is demonstrated that the unrestricted PCM-elongation method is accurate and efficient for performing electronic structure calculations of large high-spin systems under solvent.
| 元の言語 | 英語 |
|---|---|
| ページ（範囲） | 667-680 |
| ページ数 | 14 |
| ジャーナル | Zeitschrift fur Physikalische Chemie |
| 巻 | 230 |
| 発行部数 | 5-7 |
| DOI | |
| 出版物ステータス | 出版済み - 5 28 2016 |
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All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
これを引用
An efficient unrestricted pcm-elongation method for large high-spin polymer/dendrimer systems. / Zhu, Xun; Orimoto, Yuuichi; Aoki, Yuriko.
：: Zeitschrift fur Physikalische Chemie, 巻 230, 番号 5-7, 28.05.2016, p. 667-680.研究成果: ジャーナルへの寄稿 › 記事
}
TY - JOUR
T1 - An efficient unrestricted pcm-elongation method for large high-spin polymer/dendrimer systems
AU - Zhu, Xun
AU - Orimoto, Yuuichi
AU - Aoki, Yuriko
PY - 2016/5/28
Y1 - 2016/5/28
N2 - The application of conventional ab initio methods to large high-spin systems remains challenging because CPU time rapidly increases with the system size. The unrestricted elongation method performs stepwise electronic structure calculations for large high-spin systems and can reproduce the results of conventional methods, i.e., achieve a very small total energy error (a.u. per atom). Moreover, a polarizable continuum model (PCM) method is incorporated for the estimation of solvent effect and it is demonstrated that the unrestricted PCM-elongation method is accurate and efficient for performing electronic structure calculations of large high-spin systems under solvent.
AB - The application of conventional ab initio methods to large high-spin systems remains challenging because CPU time rapidly increases with the system size. The unrestricted elongation method performs stepwise electronic structure calculations for large high-spin systems and can reproduce the results of conventional methods, i.e., achieve a very small total energy error (a.u. per atom). Moreover, a polarizable continuum model (PCM) method is incorporated for the estimation of solvent effect and it is demonstrated that the unrestricted PCM-elongation method is accurate and efficient for performing electronic structure calculations of large high-spin systems under solvent.
UR - http://www.scopus.com/inward/record.url?scp=84969821695&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84969821695&partnerID=8YFLogxK
U2 - 10.1515/zpch-2015-0722
DO - 10.1515/zpch-2015-0722
M3 - Article
AN - SCOPUS:84969821695
VL - 230
SP - 667
EP - 680
JO - Zeitschrift fur Physikalische Chemie
JF - Zeitschrift fur Physikalische Chemie
SN - 0942-9352
IS - 5-7
ER -