An efficient unrestricted pcm-elongation method for large high-spin polymer/dendrimer systems

Xun Zhu, Yuuichi Orimoto, Yuriko Aoki

研究成果: ジャーナルへの寄稿記事

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
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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Dendrimers
dendrimers
elongation
Electronic structure
Elongation
Polymers
polymers
electronic structure
continuums
Program processors
Atoms
atoms
energy

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

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