Neutrons and numerical methods
作者:
M.R. Johnson,
G.J. Kearley,
期刊:
Neutron News
(Taylor Available online 1998)
卷期:
Volume 9,
issue 4
页码: 17-24
ISSN:1044-8632
年代: 1998
DOI:10.1080/10448639808233472
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
By the time you read this article, you will probably be able to repeat most of our calculations on an ordinary desktop computer, and you will certainly have a much wider choice of software with which to do it! Such is the speed at which the neutron-scatterers toolbox for molecular modeling is developing. The increasing use of computational methods to predict neutron spectra from atomic-level structure may seem blasphemous to those who are more accustomed to measuring physical properties directly. However, a large number of experiments can only be analyzed by comparing models with measured data, and computational methods are now the ultimate means of comparing a zero-parameter model with the results of a neutron-scattering experiment. Carefully devised experiments will always be crucial for distinguishing between models, and neither the experimental, nor the computational method, should be considered in isolation.
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