Information theoretic approach provides a reliable description for kinetic component of correlation energy density functional

2018 ◽  
Vol 118 (23) ◽  
pp. e25791 ◽  
Author(s):  
Mojtaba Alipour ◽  
Zeinab Badooei
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Correlation Energy ◽  
Theoretic Approach ◽  
Energy Density Functional ◽  
Information Theoretic ◽  
Kinetic Component ◽  
Information Theoretic Approach

Nonlocal Wigner-like correlation energy density functional: Parametrization and tests on two-electron systems

2007 ◽  
Vol 127 (2) ◽  
pp. 024101 ◽  
Author(s):  
Jacob Katriel ◽  
Michael Bauer ◽  
Michael Springborg ◽  
Shane P. McCarthy ◽  
Ajit J. Thakkar
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Correlation Energy ◽  
Electron Systems ◽  
Energy Density Functional

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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