Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory

2017 ◽  
Vol 19 (28) ◽  
pp. 18635-18645 ◽  
Author(s):  
Donghai Yu ◽  
Chunying Rong ◽  
Tian Lu ◽  
Pratim K. Chattaraj ◽  
Frank De Proft ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretic Approach ◽  
Strong Correlations ◽  
Information Theoretic ◽  
Information Theoretic Approach

Strong correlations among aromaticity descriptors and information-theoretic quantities are unveiled, providing novel insights about aromaticity and antiaromaticity from different perspectives.

scholarly journals Bulk private curves require large conditional mutual information

2021 ◽  
Vol 2021 (9) ◽  
Author(s):  
Alex May
Keyword(s):  
Mutual Information ◽  
Boundary Region ◽  
Theoretic Approach ◽  
Strong Correlations ◽  
Conditional Mutual Information ◽  
Information Theoretic ◽  
Causal Curve ◽  
Resource Requirements ◽  
Theoretic Argument ◽  
Information Theoretic Approach

Abstract We prove a theorem showing that the existence of “private” curves in the bulk of AdS implies two regions of the dual CFT share strong correlations. A private curve is a causal curve which avoids the entanglement wedge of a specified boundary region $$ \mathcal{U} $$ U . The implied correlation is measured by the conditional mutual information $$ I\left({\mathcal{V}}_1:\left.{\mathcal{V}}_2\right|\mathcal{U}\right) $$ I V 1 : V 2 U , which is O(1/GN) when a private causal curve exists. The regions $$ {\mathcal{V}}_1 $$ V 1 and $$ {\mathcal{V}}_2 $$ V 2 are specified by the endpoints of the causal curve and the placement of the region $$ \mathcal{U} $$ U . This gives a causal perspective on the conditional mutual information in AdS/CFT, analogous to the causal perspective on the mutual information given by earlier work on the connected wedge theorem. We give an information theoretic argument for our theorem, along with a bulk geometric proof. In the geometric perspective, the theorem follows from the maximin formula and entanglement wedge nesting. In the information theoretic approach, the theorem follows from resource requirements for sending private messages over a public quantum channel.

Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory

2019 ◽  
Vol 21 (33) ◽  
pp. 18195-18210 ◽  
Author(s):  
Donghai Yu ◽  
Thijs Stuyver ◽  
Chunying Rong ◽  
Mercedes Alonso ◽  
Tian Lu ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretic Approach ◽  
Information Theoretic ◽  
Information Theoretic Approach ◽  
Global And Local ◽  
Local Aromaticity

Examining global and local aromaticity for acenes using an information-theoretic approach and aromaticity indices provides a unique perspective for these compounds.

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