Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field
文献类型：期刊论文
| 作者 | Ren, J ; Kaxiras, E ; Meng, S |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2010 |
| 卷号 | 108期号:14页码:1829 |
| 关键词 | PHOTOABSORPTION OSCILLATOR-STRENGTHS EXCITATION-ENERGIES ELECTRONIC-SPECTRUM PERTURBATION-THEORY VACUUM-ULTRAVIOLET EXCITED-STATES ABSORPTION APPROXIMATION SPECTROSCOPY SYSTEMS |
| ISSN号 | 0026-8976 |
| 通讯作者 | Kaxiras, E (reprint author), Ecole Polytech Fed Lausanne, Inst Mat, CH-1015 Lausanne, Switzerland. |
| 中文摘要 | We present a detailed study of optical absorption spectra of finite-size structures, using a method based on time-dependent density-functional theory (TDDFT), which involves a self-consistent field for the propagation of the Kohn-Sham wavefunctions in real-time. Although our approach does not provide a straightforward assignment of absorption features to corresponding transitions between Kohn-Sham orbitals, as is the case in frequency-domain TDDFT methods, it allows the use of larger timesteps while conserving total energy and maintaining stable dipole moment oscillations. These features enable us to study larger systems more efficiently. We demonstrate the efficiency of our method by applying it to a hydrogen-terminated silicon cluster consisting of 364 atoms, with and without P impurities. For cases where direct comparison to experiment can be made, we reproduce the absorption features of fifteen small molecules [N2, O2, O3, NO2, N2O, NH3, H2O, H2CO, H2CO3, CO2, CH4, C2H2, C2H4, C2H6, C6H6] and find generally good agreement with experimental measurements. Our results are useful for the detection and the determination of orientation of these molecules. |
| 收录类别 | SCI |
| 资助信息 | CAS |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/50330]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Ren, J,Kaxiras, E,Meng, S. Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field[J]. MOLECULAR PHYSICS,2010,108(14):1829. |
| APA | Ren, J,Kaxiras, E,&Meng, S.(2010).Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field.MOLECULAR PHYSICS,108(14),1829. |
| MLA | Ren, J,et al."Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field".MOLECULAR PHYSICS 108.14(2010):1829. |
入库方式： OAI收割
来源：物理研究所
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