Hermiticity of Hamiltonian Matrix using the Fourier Basis Sets in Bond-Bond-Angle and Radau Coordinates
文献类型：期刊论文
| 作者 | Yu, De-quan2,3; Huang, He1,2,3; Nyman, Gunnar4; Sun, Zhi-gang2,3,5,6 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2016-02-01 |
| 卷号 | 29期号:1页码:112-122 |
| 关键词 | Discrete Variable Representation Hermiticity Time-dependent Wavepacket Method Absorption Spectra |
| ISSN号 | 1674-0068 |
| DOI | 10.1063/1674-0068/29/cjcp1507141 |
| 文献子类 | Article |
| 英文摘要 | In quantum calculations a transformed Hamiltonian is often used to avoid singularities in a certain basis set or to reduce computation time. We demonstrate for the Fourier basis set that the Hamiltonian can not be arbitrarily transformed. Otherwise, the Hamiltonian matrix becomes non-hermitian, which may lead to numerical problems. Methods for correctly constructing the Hamiltonian operators are discussed. Specific examples involving the Fourier basis functions for a triatomic molecular Hamiltonian (J=0) in bond-bond angle and Radau coordinates are presented. For illustration, absorption spectra are calculated for the OCIO molecule using the time-dependent wavepacket method. Numerical results indicate that the non-hermiticity of the Hamiltonian matrix may also result from integration errors. The conclusion drawn here is generally useful for quantum calculation using basis expansion method using quadrature scheme. |
| WOS关键词 | DISCRETE-VARIABLE REPRESENTATIONS ; DEPENDENT SCHRODINGER-EQUATION ; VIBRATIONAL-ENERGY LEVELS ; QUANTUM-MECHANICAL PROBLEMS ; PHASE-SPACE OPTIMIZATION ; SPLIT OPERATOR METHOD ; MOLECULAR-DYNAMICS ; TRIATOMIC MOLECULE ; ELECTRONIC STATES ; TRANSFORM METHODS |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000373211400015 |
| 出版者 | CHINESE PHYSICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170668]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Sun, Zhi-gang |
| 作者单位 | 1.Liaoning Normal Univ, Sch Phys & Elect Technol, Dalian 116029, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 4.Gothenburg Univ, Dept Chem, Phys Chem, SE-41296 Gothenburg, Sweden 5.Univ Sci & Technol China, Ctr Adv Chem Phys, Hefei 230026, Peoples R China 6.Univ Sci & Technol China, Frontier Ctr Quantum Sci & Technol 2011, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, De-quan,Huang, He,Nyman, Gunnar,et al. Hermiticity of Hamiltonian Matrix using the Fourier Basis Sets in Bond-Bond-Angle and Radau Coordinates[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2016,29(1):112-122. |
| APA | Yu, De-quan,Huang, He,Nyman, Gunnar,&Sun, Zhi-gang.(2016).Hermiticity of Hamiltonian Matrix using the Fourier Basis Sets in Bond-Bond-Angle and Radau Coordinates.CHINESE JOURNAL OF CHEMICAL PHYSICS,29(1),112-122. |
| MLA | Yu, De-quan,et al."Hermiticity of Hamiltonian Matrix using the Fourier Basis Sets in Bond-Bond-Angle and Radau Coordinates".CHINESE JOURNAL OF CHEMICAL PHYSICS 29.1(2016):112-122. |
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来源：大连化学物理研究所
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