Spectral difference methods for solving differential equations

被引:36
作者
Mazziotti, DA [1 ]
机构
[1] Harvard Univ, Dept Chem, Cambridge, MA 02138 USA
关键词
D O I
10.1016/S0009-2614(98)01324-4
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
A family of recently developed techniques is explored for achieving both matrix sparsity and rapid convergence when numerically solving differential and eigenvalue equations without domain decomposition. These methods, which we call spectral differences, include Boyd's sum acceleration techniques and the Lagrange distributed approximating functional (LDAF) approach. A formula is developed for estimating the unknown Gaussian parameter within LDAF. We implement these methods to calculate the Morse vibrational energies for diatomic iodine. For equivalent bandwidths the sum acceleration with finite difference weights generates energies which are between two and three orders of magnitude more accurate than those from LDAF. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:473 / 480
页数:8
相关论文
共 21 条
[1]  
[Anonymous], LECT NOTES ENG
[2]   Spectrally accurate numerical solution of the single-particle Schrodinger equation [J].
Batcho, PF .
PHYSICAL REVIEW A, 1998, 57 (06) :4246-4252
[3]   A FAST ALGORITHM FOR CHEBYSHEV, FOURIER, AND SINC INTERPOLATION ONTO AN IRREGULAR GRID [J].
BOYD, JP .
JOURNAL OF COMPUTATIONAL PHYSICS, 1992, 103 (02) :243-257
[4]   SUM-ACCELERATED PSEUDOSPECTRAL METHODS - FINITE-DIFFERENCES AND SECH-WEIGHTED DIFFERENCES [J].
BOYD, JP .
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 1994, 116 (1-4) :1-11
[5]   SUM-ACCELERATED PSEUDOSPECTRAL METHODS - THE EULER-ACCELERATED SINC ALGORITHM [J].
BOYD, JP .
APPLIED NUMERICAL MATHEMATICS, 1991, 7 (04) :287-296
[6]  
Canuto C., 2012, Spectral Methods: Fundamentals in Single Domains
[7]  
Gottlieb D., 1977, NUMERICAL ANAL SPECT
[8]  
HO T, 1995, J CHEM PHYS, V103, P5522
[9]   Application of an inverse method to the determination of a two-dimensional intermolecular potential energy surface for the Ar-OH(A (2)Sigma(+), v=0) complex from rovibrational spectra [J].
Ho, TS ;
Rabitz, H ;
Choi, SE ;
Lester, MI .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (04) :1187-1202
[10]   Interpolating distributed approximating functionals [J].
Hoffman, DK ;
Wei, GW ;
Zhang, DS ;
Kouri, DJ .
PHYSICAL REVIEW E, 1998, 57 (05) :6152-6160