Spectral difference methods in bound state calculations.
The use of discrete variable representations is now commonplace in chemical dynamics calculations. In this paper, we employ spectral difference methods to speed up these calculations. We present five new spectral difference weight functions and compare them with those that already exist in the literature for two different bound state problems. We find that one particular weight we propose, based on a Gaussian function, outperforms all other weights.
Morgan
Dean
D
Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, United Kingdom.
Meijer
Anthony J H M
AJ
Doyle
Richard J
RJ