期刊
JOURNAL OF CHEMICAL PHYSICS
卷 146, 期 12, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4979117
关键词
-
资金
- Canadian Natural Sciences and Engineering Research Council
In this perspective, I review methods for computing (ro-) vibrational energy levels and wavefunctions of molecules with more than four atoms. I identify three problems one confronts (1) reducing the size of the basis; (2) computing hundreds of eigenvalues and eigenvectors of a large matrix; (3) calculating matrix elements of the potential, and present ideas that mitigate them. Most modern methods use a combination of these ideas. I divide popular methods into groups based on the strategies used to deal with the three problems. Published by AIP Publishing.
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