Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Theory: Formulation for Excited-State Electronic Structure Calculations and Some Pilot Applications

2007 ◽  
Author(s):  
Prashant Uday Manohar ◽  
Sourav Pal ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Fock Space ◽  
Electronic Structure Calculations ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Theory Formulation ◽  
Structure Calculations

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

2018 ◽  
Vol 20 (9) ◽  
pp. 6524-6532 ◽  
Author(s):  
Meng Che ◽  
Yuan-Jun Gao ◽  
Yan Zhang ◽  
Shu-Hua Xia ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations ◽  
Structure Calculations

Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties.

scholarly journals Quasiparticle Fock-space coupled-cluster theory

2010 ◽  
Vol 108 (21-23) ◽  
pp. 3067-3089 ◽  
Author(s):  
Leszek Z. Stolarczyk ◽  
Hendrik J. Monkhorst
Keyword(s):  
Fock Space ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Fock space multireference coupled cluster theory: Study of shape resonance

2013 ◽  
Vol 113 (12) ◽  
pp. 1690-1695 ◽  
Author(s):  
Sumantra Bhattacharya ◽  
Nayana Vaval ◽  
Sourav Pal
Keyword(s):  
Fock Space ◽  
Coupled Cluster ◽  
Shape Resonance ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Multireference coupled cluster theory in Fock space

1991 ◽  
Vol 80 (6) ◽  
pp. 469-482 ◽  
Author(s):  
C. M. L. Rittby ◽  
R. J. Bartlett
Keyword(s):  
Fock Space ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Planar hexaphyrin-like macrocycles turning into bis-BODIPYs with box-shaped structures exhibiting excitonic coupling

2021 ◽  
Author(s):  
Arumugam Kalaiselvan ◽  
Shaina Dhamija ◽  
Chakrapani Aswathi ◽  
Arijit K. De ◽  
Sabapathi Gokulnath
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Excited State Dynamics ◽  
Structure Calculations ◽  
Excitonic Coupling

This present study reveals the synthesis and excited-state dynamics of carbazole embedded hexaphyrin-like macrocycles and their bis-BODIPY complexes. Time-resolved spectroscopy was performed to elucidate the excitonic coupling in conjunction with electronic structure calculations.

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