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题名: Mapped Finite Element Discrete Variable Representation
作者: Yu, De-quan1, 2, 3;  Cong, Shu-lin1;  Zhang, Dong H.2, 3;  Sun, Zhi-gang2, 3
关键词: Discrete variable representation ;  Mapped Fourier method ;  Ultra-cold atomic photoassociation ;  Schrodinger equation solver ;  Singularity of Coulomb potential
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-12-01
DOI: 10.1063/1674-0068/26/06/755-764
卷: 26, 期:6, 页:755-764
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Efficient numerical solver for the Schrodinger equation is very important in physics and chemistry. The finite element discrete variable representation (FE-DVR) was first proposed by Rescigno and Mc-Curdy [Phys. Rev. A 62, 032706 (2000)] for solving quantum-mechanical scattering problems. In this work, an FE-DVR method in a mapped coordinate was proposed to improve the efficiency of the original FE-DVR method. For numerical demonstration, the proposed approach is applied for solving the electronic eigenfunctions and eigenvalues of the hydrogen atom and vibrational states of the electronic state (3)Sigma(+)(g) of the Cs-2 molecule which has long-range interaction potential. The numerical results indicate that the numerical efficiency of the original FE-DVR has been improved much using our proposed mapped coordinate scheme.
关键词[WOS]: TIME-DEPENDENT HARTREE ;  LONG-RANGE MOLECULES ;  WAVE-PACKET ;  SCHRODINGER-EQUATION ;  PHOTOASSOCIATION SPECTRUM ;  GRID REPRESENTATIONS ;  SURFACE SCATTERING ;  QUANTUM DYNAMICS ;  COLD COLLISIONS ;  FOURIER METHOD
语种: 英语
WOS记录号: WOS:000330591600020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137815
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Yu, De-quan,Cong, Shu-lin,Zhang, Dong H.,et al. Mapped Finite Element Discrete Variable Representation[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2013,26(6):755-764.
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