First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
文献类型：期刊论文
| 作者 | Li, Zhendong; Suo, Bingbing; Liu, Wenjian1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2014-12-28 |
| 卷号 | 141期号:24 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4903986 |
| 英文摘要 | The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theory and the particle-particle Tamm-Dancoff approximation. The actual implementation employs a Lagrangian formalism with atomic-orbital based direct algorithms, which makes the computation of fo-NACME very similar to that of excited-state gradients. Although the methods have great potential in investigating internal conversions and nonadiabatic dynamics between excited states of large molecules, only prototypical systems as a first pilot application are considered here to illustrate some conceptual aspects. (c) 2014 AIP Publishing LLC. |
| 语种 | 英语 |
| WOS记录号 | WOS:000347165600010 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/53197]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Liu, Wenjian |
| 作者单位 | 1.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing Natl Lab Mol Sci,Inst Theoret & Computat, Beijing 100871, Peoples R China 2.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Zhendong,Suo, Bingbing,Liu, Wenjian. First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(24). |
| APA | Li, Zhendong,Suo, Bingbing,&Liu, Wenjian.(2014).First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels.JOURNAL OF CHEMICAL PHYSICS,141(24). |
| MLA | Li, Zhendong,et al."First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels".JOURNAL OF CHEMICAL PHYSICS 141.24(2014). |
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来源：化学研究所
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