Solving the Schroedinger equation using Smolyak interpolants

被引:44
作者
Avila, Gustavo [1 ]
Carrington, Tucker, Jr. [1 ]
机构
[1] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada
基金
加拿大自然科学与工程研究理事会;
关键词
DISCRETE VARIABLE REPRESENTATION; VIBRATIONAL-ENERGY LEVELS; ROTATION-TUNNELING SPECTROSCOPY; HIGH-DIMENSIONAL INTEGRATION; INFRARED-LASER SPECTROSCOPY; COLLOCATION METHOD; SPARSE GRIDS; BASIS-SETS; SCHRODINGER-EQUATION; POLYATOMIC-MOLECULES;
D O I
10.1063/1.4821348
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
In this paper, we present a new collocation method for solving the Schroedinger equation. Collocation has the advantage that it obviates integrals. All previous collocation methods have, however, the crucial disadvantage that they require solving a generalized eigenvalue problem. By combining Lagrange-like functions with a Smolyak interpolant, we device a collocation method that does not require solving a generalized eigenvalue problem. We exploit the structure of the grid to develop an efficient algorithm for evaluating the matrix-vector products required to compute energy levels and wavefunctions. Energies systematically converge as the number of points and basis functions are increased. (C) 2013 AIP Publishing LLC.
引用
收藏
页数:14
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