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:
-
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- 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. https://doi.org/10.1063/1.4996891
Yu, Hua -Gen. Tue .
"A coherent discrete variable representation method on a sphere". United States. https://doi.org/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 = {Tue Sep 05 00:00:00 EDT 2017},
month = {Tue Sep 05 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 3 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Some useful discrete variable representations for problems in time-dependent and time-independent quantum mechanics
journal, October 1990
- Muckerman, James T.
- Chemical Physics Letters, Vol. 173, Issue 2-3
Quantum approaches to polyatomic reaction dynamics
journal, March 2013
- Nyman, Gunnar; Yu, Hua-Gen
- International Reviews in Physical Chemistry, Vol. 32, Issue 1
On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator
journal, August 2010
- Schiffel, Gerd; Manthe, Uwe
- Chemical Physics, Vol. 374, Issue 1-3
Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms
journal, March 2017
- Carrington, Tucker
- The Journal of Chemical Physics, Vol. 146, Issue 12
The discrete variable representation of a triatomic Hamiltonian in bond length–bond angle coordinates
journal, September 1992
- Wei, Hua; Carrington, Tucker
- The Journal of Chemical Physics, Vol. 97, Issue 5
Optimal grids for generalized finite basis and discrete variable representations: Definition and method of calculation
journal, October 2006
- Szalay, Viktor
- The Journal of Chemical Physics, Vol. 125, Issue 15
Discrete-Variable Representations and their Utilization
book, January 2000
- Light, John C.; Carrington, Jr., Tucker
- Advances in Chemical Physics
Excitation, relaxation, and quantum diffusion of CO on copper
journal, July 2012
- Tremblay, Jean Christophe; Füchsel, Gernot; Saalfrank, Peter
- Physical Review B, Vol. 86, Issue 4
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach
journal, February 2009
- Manthe, Uwe
- The Journal of Chemical Physics, Vol. 130, Issue 5
The fourth age of quantum chemistry: molecules in motion
journal, January 2012
- Császár, Attila G.; Fábri, Csaba; Szidarovszky, Tamás
- Phys. Chem. Chem. Phys., Vol. 14, Issue 3
On the overlap integral of associated Legendre polynomials
journal, January 1998
- Wong, B. R.
- Journal of Physics A: Mathematical and General, Vol. 31, Issue 3
Lebedev discrete variable representation
journal, November 2007
- Haxton, Daniel J.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 40, Issue 23
An exact variational method to calculate vibrational energies of five atom molecules beyond the normal mode approach
journal, August 2002
- Yu, Hua-Gen
- The Journal of Chemical Physics, Vol. 117, Issue 5
Rovibrational bound states of neon trimer: Quantum dynamical calculation of all eigenstate energy levels and wavefunctions
journal, September 2011
- Yang, Benhui; Chen, Wenwu; Poirier, Bill
- The Journal of Chemical Physics, Vol. 135, Issue 9
Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems
journal, November 1968
- Dickinson, A. S.; Certain, P. R.
- The Journal of Chemical Physics, Vol. 49, Issue 9
A general framework for discrete variable representation basis sets
journal, May 2002
- Littlejohn, Robert G.; Cargo, Matthew; Carrington, Tucker
- The Journal of Chemical Physics, Vol. 116, Issue 20
Phase space optimization of quantum representations: Direct-product basis sets
journal, September 1999
- Poirier, Bill; Light, J. C.
- The Journal of Chemical Physics, Vol. 111, Issue 11
Generalized discrete variable approximation in quantum mechanics
journal, February 1985
- Light, J. C.; Hamilton, I. P.; Lill, J. V.
- The Journal of Chemical Physics, Vol. 82, Issue 3
Solution of the Hartree–Fock equations by a pseudospectral method: Application to diatomic molecules
journal, August 1986
- Friesner, Richard A.
- The Journal of Chemical Physics, Vol. 85, Issue 3
A coherent discrete variable representation method for multidimensional systems in physics
journal, April 2005
- Yu, Hua-Gen
- The Journal of Chemical Physics, Vol. 122, Issue 16
A multidimensional discrete variable representation basis obtained by simultaneous diagonalization
journal, July 2004
- Dawes, Richard; Carrington, Tucker
- The Journal of Chemical Physics, Vol. 121, Issue 2
Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach
journal, November 2009
- Gatti, Fabien; Iung, Christophe
- Physics Reports, Vol. 484, Issue 1-2
Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems and the Application to Anharmonic Oscillators
journal, September 1965
- Harris, David O.; Engerholm, Gail G.; Gwinn, William D.
- The Journal of Chemical Physics, Vol. 43, Issue 5
Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine
journal, January 2011
- Vendrell, Oriol; Meyer, Hans-Dieter
- The Journal of Chemical Physics, Vol. 134, Issue 4
Variational properties of the discrete variable representation: Discrete variable representation via effective operators
journal, August 2012
- Szalay, Viktor; Ádám, Péter
- The Journal of Chemical Physics, Vol. 137, Issue 6
Analytical treatment of Coriolis coupling for three-body systems
journal, January 2005
- Poirier, Bill
- Chemical Physics, Vol. 308, Issue 3
Recent Advances in Quantum Dynamics of Bimolecular Reactions
journal, May 2016
- Zhang, Dong H.; Guo, Hua
- Annual Review of Physical Chemistry, Vol. 67, Issue 1