A coherent discrete variable representation method on a sphere

被引:3
|
作者
Yu, Hua-Gen [1 ]
机构
[1] Brookhaven Natl Lab, Div Chem, Dept Energy & Photon Sci, Upton, NY 11973 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 09期
关键词
QUANTUM-MECHANICS; BASIS-SETS; MOLECULES; DYNAMICS; SYSTEMS; PHASE;
D O I
10.1063/1.4996891
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The coherent discrete variable representation (ZDVR) has been extended for constructing a multidimensional potential-optimized DVR basis on a sphere. In order to deal with the non-constant Jacobian in spherical angles, two direct product primitive basis methods are proposed so that the original ZDVR technique can be properly implemented. The method has been demonstrated by computing the lowest states of a two-dimensional (2D) vibrational model. Results show that the extended ZDVR method gives accurate eigenvalues and exponential convergence with increasing ZDVR basis size. Published by AIP Publishing.
引用
收藏
页数:7
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