A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method

2008 ◽  
Vol 349 (1-3) ◽  
pp. 158-169 ◽  
Author(s):  
Eric V. Beck ◽  
Eric A. Stahlberg ◽  
Larry W. Burggraf ◽  
Jean-Philippe Blaudeau
Keyword(s):  
Density Functional Theory ◽  
Configuration Interaction ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Group Approach ◽  
Functional Theory ◽  
Graphical Unitary Group Approach ◽  
Hybrid Density Functional

Absence of Dual Fluorescence in Cyano Isomers and Di-Cyano Derivatives Related to N,N-Dimethyl-4-Aminobenzonitril: A DFT/MRCI Study

2002 ◽  
Vol 216 (3) ◽  
Author(s):  
A.B.J. Parusel ◽  
R. Schamschule ◽  
G. Köhler
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Charge Transfer ◽  
Configuration Interaction ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Dual Fluorescence ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Functional Theory

A combination of density functional theory and multi-reference configuration interaction method (DFT/MRCI) is used to investigate the excited state intramolecular charge transfer (ICT) reaction for the

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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