Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states

2020 ◽  
Vol 224 ◽  
pp. 333-347
Author(s):  
Katarzyna Pernal ◽  
Oleg V. Gritsenko
Keyword(s):  
Excited States ◽  
Correlation Energy ◽  
Correlation Effects ◽  
Dynamic Correlation

In this work we show that the presence of covalent and ionic configurations in a wavefunction gives rise to spatial regions where the effects of suppression and enhancement of correlation energy, respectively, dominate.

Correlation effects in the excited states of polydiacetylene models

1982 ◽  
Vol 88 (2) ◽  
pp. 171-176 ◽  
Author(s):  
Uri Dinur ◽  
Martin Karplus
Keyword(s):  
Excited States ◽  
Correlation Effects

Ab initio dynamic correlation effects in density functional theories: a density based study for argon

2009 ◽  
Vol 125 (3-6) ◽  
pp. 433-444 ◽  
Author(s):  
Karol Jankowski ◽  
Krzysztof Nowakowski ◽  
Ireneusz Grabowski ◽  
Jan Wasilewski
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Correlation Effects ◽  
Dynamic Correlation

Correlation effects and excited states in conjugated polymers

1986 ◽  
Vol 34 (8) ◽  
pp. 5484-5497 ◽  
Author(s):  
G. W. Hayden ◽  
E. J. Mele
Keyword(s):  
Conjugated Polymers ◽  
Excited States ◽  
Correlation Effects

Mechanism and Dynamic Correlation Effects in Cycloaddition Reactions of Singlet Difluorocarbene to Alkenes and Disilene

2009 ◽  
Vol 113 (36) ◽  
pp. 9852-9860 ◽  
Author(s):  
Xingfa Gao ◽  
Yuhki Ohtsuka ◽  
Kazuya Ishimura ◽  
Shigeru Nagase
Keyword(s):  
Cycloaddition Reactions ◽  
Correlation Effects ◽  
Dynamic Correlation

Dynamic Correlation Effects between Marine Economic Development and the Comprehensive Competitiveness of the Coastal Zone

2014 ◽  
Vol 1073-1076 ◽  
pp. 1411-1417
Author(s):  
Lin An Du ◽  
Wei Xin Luan ◽  
Dan Li
Keyword(s):  
Sustainable Development ◽  
Economic Development ◽  
Coastal Ocean ◽  
System Model ◽  
Correlation Effects ◽  
Dynamic Correlation ◽  
Gray System ◽  
Increasing Trend ◽  
Marine System ◽  
Marine Economy

Study on the rationality of marine economy and coastal comprehensive competitiveness, is one of the fundamental theoretical problems co-ordination of land and sea. In order to evaluate the comprehensive competitiveness of coastal areas based on gray system model, calculated correlation and trends between economic development and integrated coastal ocean competitiveness. The result shows that there is a strong correlation between marine economy and inland comprehensive competitiveness in China. And the correlation presents an increasing trend. Marine economy is highly depending on inland economy social development. To achieve sustainable development, extended to the advantage of relying on the sea should be given full play to realize interactive development between marine system and inland system. The conclusions could provide a reference for the policies and plans to develop coastal economic development and marine economic.

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