Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties

2010 ◽  
pp. 93-105
Author(s):  
Jun Yang ◽  
Christof Hättig
Keyword(s):  
Optical Properties ◽  
Excited States ◽  
Coupled Cluster ◽  
Response Theory ◽  
Recent Advances ◽  
Explicitly Correlated

The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory

2019 ◽  
Vol 150 (18) ◽  
pp. 184110 ◽  
Author(s):  
Sebastian Höfener ◽  
Nils Schieschke ◽  
Wim Klopper ◽  
Andreas Köhn
Keyword(s):  
Second Order ◽  
Coupled Cluster ◽  
Response Theory ◽  
Explicitly Correlated

COUPLED-CLUSTER EQUATION OF MOTION STUDY FOR THE ELECTRONIC AND OPTICAL PROPERTIES OF CONJUGATED SYSTEMS

2005 ◽  
Vol 04 (spec01) ◽  
pp. 603-622 ◽  
Author(s):  
ZHIGANG SHUAI ◽  
QINGXU LI ◽  
YUANGPING YI
Keyword(s):  
Optical Properties ◽  
Conjugated Polymers ◽  
Excited States ◽  
Equation Of Motion ◽  
Dynamic Responses ◽  
Coupled Cluster ◽  
Conjugated Systems ◽  
Density Matrix Renormalization ◽  
Motion Study ◽  
Exact Density

We have implemented the Coupled-Cluster Equation of Motion (CC-EOM) with single and double excitations coupled with semiempirical parameterizations, Pariser–Parr–Pople model and INDO Hamiltonians, to investigate the optical and nonlinear optical properties, electronic structures and the excited states properties for the conjugated polymers. The semiempirical parameters allow us to study the conjugated systems with extensive sizes. Firstly, by comparing with the quasi-exact Density Matrix Renormalization Group theory for the 1D conjugated chain, we find that the CC-EOM approach can give satisfactory results for both the ground state and the excited states energies. We demonstrate that our approach can be adopted to evaluate linear and nonlinear response. We find that both the real and imaginary parts of the third-order polarizability can be solved either for static and dynamic responses. Then we apply the CC-EOM approach to study the optical signatures for the polarons in conjugated polymers. We have established a solid relationship between the rigidity of a polymer and its optical signature of the polarons.

Excited states with internally contracted multireference coupled-cluster linear response theory

2014 ◽  
Vol 140 (13) ◽  
pp. 134108 ◽  
Author(s):  
Pradipta Kumar Samanta ◽  
Debashis Mukherjee ◽  
Matthias Hanauer ◽  
Andreas Köhn
Keyword(s):  
Excited States ◽  
Linear Response ◽  
Linear Response Theory ◽  
Coupled Cluster ◽  
Response Theory
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