Density functional theory for pair correlation functions in polymeric liquids

2001 ◽  
Vol 114 (9) ◽  
pp. 4323-4330 ◽  
Author(s):  
Arun Yethiraj ◽  
Herb Fynewever ◽  
Chwen-Yang Shew
Keyword(s):  
Density Functional Theory ◽  
Correlation Functions ◽  
Density Functional ◽  
Pair Correlation ◽  
Functional Theory ◽  
Pair Correlation Functions ◽  
Polymeric Liquids

Lieb–Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem

2020 ◽  
Vol 224 ◽  
pp. 79-97
Author(s):  
Jannis Erhard ◽  
Steffen Fauser ◽  
Simon Kalaß ◽  
Evgeny Moerman ◽  
Egor Trushin ◽  
...  
Keyword(s):  
Reference Values ◽  
Correlation Functions ◽  
Density Functional ◽  
Pair Correlation ◽  
Pair Correlation Functions ◽  
Density Functional Methods ◽  
Fluctuation Dissipation ◽  
Functional Methods ◽  
Fluctuation Dissipation Theorem

Compliance with the Lieb–Oxford bound is investigated for density-functional methods based on the ACFD theorem to treat correlation. Correlation pair densities resulting from such methods are compared with highly accurate reference values.

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