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题名: An improved Lobatto discrete variable representation by a phase optimisation and variable mapping method
作者: Yu, Dequan1, 2, 3;  Cong, Shu-Lin1;  Sun, Zhigang2, 3, 4, 5
关键词: Lobatto discrete variable representation ;  Finite element method ;  Vibrational state ;  Coulomb singularity
刊名: CHEMICAL PHYSICS
发表日期: 2015-09-08
DOI: 10.1016/j.chemphys.2015.07.009
卷: 458, 页:41-51
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The Lobatto discrete variable representation (LDVR) proposed by Manoloupolos and Wyatt (1988) has unique features but has not been generally applied in the field of chemical dynamics. Instead, it has popular application in solving atomic physics problems, in combining with the finite element method (FE-DVR), due to its inherent abilities for treating the Coulomb singularity in spherical coordinates. In this work, an efficient phase optimisation and variable mapping procedure is proposed to improve the grid efficiency of the LDVR/FE-DVR method, which makes it not only be competing with the popular DVR methods, such as the Sinc-DVR, but also keep its advantages for treating with the Coulomb singularity. The method is illustrated by calculations for one-dimensional Coulomb potential, and the vibrational states of one-dimensional Morse potential, two-dimensional Morse potential and two-dimensional Henon-Heiles potential, which prove the efficiency of the proposed scheme and promise more general applications of the LDVR/FE-DVR method. (C) 2015 Elsevier B.V. All rights reserved.
关键词[WOS]: TIME-DEPENDENT HARTREE ;  FINITE-DIFFERENCE ALGORITHMS ;  MAPPED FOURIER METHOD ;  LONG-RANGE MOLECULES ;  WAVE-PACKET ;  SCHRODINGER-EQUATION ;  QUANTUM-MECHANICS ;  BASIS-SETS ;  DYNAMICS ;  SCATTERING
语种: 英语
WOS记录号: WOS:000360283400005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146499
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, 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.Univ Sci & Technol China, Ctr Adv Chem Phys, Hefei 230026, Peoples R China
5.Univ Sci & Technol China, Frontier Ctr Quantum Sci & Technol 2011, Hefei 230026, Peoples R China

Recommended Citation:
Yu, Dequan,Cong, Shu-Lin,Sun, Zhigang. An improved Lobatto discrete variable representation by a phase optimisation and variable mapping method[J]. CHEMICAL PHYSICS,2015,458:41-51.
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