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Title: A coherent discrete variable representation method on a sphere

Abstract

Here, the coherent discrete variable representation (ZDVR) has been extended for construct- ing 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 eigenval- ues and exponential convergence with increasing ZDVR basis size.

Authors:
 [1]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1377058
Alternate Identifier(s):
OSTI ID: 1378421
Report Number(s):
BNL-114205-2017-JA
Journal ID: ISSN 0021-9606; R&D Project: CO006; KC0301020
Grant/Contract Number:  
SC00112704; SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 9; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Yu, Hua -Gen. A coherent discrete variable representation method on a sphere. United States: N. p., 2017. Web. doi:10.1063/1.4996891.
Yu, Hua -Gen. A coherent discrete variable representation method on a sphere. United States. doi:10.1063/1.4996891.
Yu, Hua -Gen. Tue . "A coherent discrete variable representation method on a sphere". United States. doi:10.1063/1.4996891. https://www.osti.gov/servlets/purl/1377058.
@article{osti_1377058,
title = {A coherent discrete variable representation method on a sphere},
author = {Yu, Hua -Gen},
abstractNote = {Here, the coherent discrete variable representation (ZDVR) has been extended for construct- ing 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 eigenval- ues and exponential convergence with increasing ZDVR basis size.},
doi = {10.1063/1.4996891},
journal = {Journal of Chemical Physics},
number = 9,
volume = 147,
place = {United States},
year = {2017},
month = {9}
}

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