An improved Lobatto discrete variable representation by a phase optimisation and variable mapping method

	An improved Lobatto discrete variable representation by a phase optimisation and variable mapping method
	Yu, Dequan 1,2,3; Cong, Shu-Lin 1; Sun, Zhigang 2,3,4,5
刊名	chemical physics
	2015-09-08
卷号	458 页码:41-51
关键词	Lobatto discrete variable representation Finite element method Vibrational state Coulomb singularity
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000360283400005
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146499]
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
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
推荐引用方式 GB/T 7714	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.
APA	Yu, Dequan,Cong, Shu-Lin,&Sun, Zhigang.(2015).An improved Lobatto discrete variable representation by a phase optimisation and variable mapping method.chemical physics,458,41-51.
MLA	Yu, Dequan,et al."An improved Lobatto discrete variable representation by a phase optimisation and variable mapping method".chemical physics 458(2015):41-51.