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On the Proper Normalization Constraint

 

作者: Tse‐Chiang Chang,  

 

期刊: Journal of the Chinese Chemical Society  (WILEY Available online 1985)
卷期: Volume 32, issue 1  

页码: 1-4

 

ISSN:0009-4536

 

年代: 1985

 

DOI:10.1002/jccs.198500001

 

出版商: WILEY‐VCH Verlag

 

关键词: Variational method;SCF method;EIL method

 

数据来源: WILEY

 

摘要:

AbstractIn the variational optimization of a trial function the proper functional to be varied is the Rayleigh quotient with the normalization constraint explicitly imposed. It will be shown that only under certain very rigorous conditions can one use the energy functional to replace the Rayleigh quotient and that, therefore, the normalization constraint is by no means a matter of no consequence.

 

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