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Mapped Finite Element Discrete Variable Representation
Yu, De-quan1,2,3; Cong, Shu-lin1; Zhang, Dong H.2,3; Sun, Zhi-gang2,3
KeywordDiscrete Variable Representation Mapped Fourier Method Ultra-cold Atomic Photoassociation Schrodinger Equation Solver Singularity Of Coulomb Potential
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2013-12-01
DOI10.1063/1674-0068/26/06/755-764
Volume26Issue:6Pages:755-764
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordTIME-DEPENDENT HARTREE ; LONG-RANGE MOLECULES ; WAVE-PACKET ; SCHRODINGER-EQUATION ; PHOTOASSOCIATION SPECTRUM ; GRID REPRESENTATIONS ; SURFACE SCATTERING ; QUANTUM DYNAMICS ; COLD COLLISIONS ; FOURIER METHOD
AbstractEfficient 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.
Language英语
WOS IDWOS:000330591600020
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137815
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Yu, De-quan,Cong, Shu-lin,Zhang, Dong H.,&Sun, Zhi-gang.(2013).Mapped Finite Element Discrete Variable Representation.CHINESE JOURNAL OF CHEMICAL PHYSICS,26(6),755-764.
MLA Yu, De-quan,et al."Mapped Finite Element Discrete Variable Representation".CHINESE JOURNAL OF CHEMICAL PHYSICS 26.6(2013):755-764.
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