The development of density functional theory which can describe excited electronic state of hybrid system with both molecule and periodic solid state and its applications

描述分子态和周期固态杂化体系电子激发态的密度泛函理论的发展及其应用

• 批准号: 26410030
• 负责人: SONG Jong-Won
• 金额: $ 3.16万
• 依托单位: Institute of Physical and Chemical Research
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2014
• 资助国家: 日本
• 起止时间: 2014-04-01 至 2018-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-26410030/
• 关键词: LC-DFT(2Gau）; 固体表面の電子状態; 吸着エネルギー; 個体の励起状態; DFT; Order-N化; リニアスケーリング; バンド計算; バンドエンジニアリング; PBC; TD-DFT

项目成果

Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations

OP 相关函数的性能与其公式相关：交换分量的影响以及合并同旋相关的效果

• DOI: 10.1002/jcc.24327
• 发表时间: 2016
• 期刊: Journal of Computational Chemistry
• 影响因子: 3
• 作者: Bun Chan;J.-W. Song;Y. Kawashima;and K. Hirao
• 通讯作者: and K. Hirao

Theoretical study on the stability of double-decker type metal phthalocyanines, M(Pc)2 and M(Pc)2+ (M = Ti, Sn and Sc): critical assessment on the performance of density functionals

双层型金属酞菁 M(Pc)2 和 M(Pc)2 (M = Ti、Sn 和 Sc) 稳定性的理论研究：密度泛函性能的关键评估

• DOI: 10.1039/c4cp05645k
• 发表时间: 2015
• 期刊: Phys. Chem. Chem. Phys.
• 作者: M. Sumimoto;Y. Kawashima;K. Hori;H. Fujimoto
• 通讯作者: H. Fujimoto

Development of DFT functional applicable to large molecular and periodic systems

适用于大分子和周期系统的 DFT 泛函的开发

• 发表时间: 2017
• 作者: Takashi Takeda;Tomoyuki Akutagawa;Jong-Won Song
• 通讯作者: Jong-Won Song

Theory: A New partitioning scheme to model dispersion coefficients. Application: Study of thermochromic properties of PDAs via TD-DFT.

理论：模拟分散系数的新划分方案。

• 发表时间: 2017
• 作者: 喜多 光;菅野研一郎;久新荘一郎;Ucak V. Umit and Jong-Won Song
• 通讯作者: Ucak V. Umit and Jong-Won Song

Theoretical vibrational spectra of OH-(H2O)2: Effect of quantum distribution and vibrational coupling

OH-(H2O)2 的理论振动光谱：量子分布和振动耦合的影响

• DOI: 10.1039/c5cp03632a
• 发表时间: 2015
• 期刊: Phys. Chem. Chem. Phys.
• 作者: Y. Ogata;Y. Kawashima;K. Takahashi;and M. Tachikawa
• 通讯作者: and M. Tachikawa