Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study

2008 ◽  
Vol 128 (22) ◽  
pp. 224311 ◽  
Author(s):  
Fabrizio Santoro ◽  
Alessandro Lami ◽  
Roberto Improta ◽  
Julien Bloino ◽  
Vincenzo Barone
Keyword(s):  
Finite Temperature ◽  
Optical Spectra ◽  
Teller Effect ◽  
Large Molecules

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

2007 ◽  
Vol 126 (18) ◽  
pp. 184102 ◽  
Author(s):  
Fabrizio Santoro ◽  
Alessandro Lami ◽  
Roberto Improta ◽  
Vincenzo Barone
Keyword(s):  
Gas Phase ◽  
Finite Temperature ◽  
Optical Spectra ◽  
Large Molecules

Pros and cons of time-dependent hybrid density functional approach to optical spectra of solids: a case study of CeO2

2021 ◽  
Author(s):  
Huai-Yang Sun ◽  
Shuo-Xue Li ◽  
Hong Jiang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Computational Cost ◽  
Optical Spectra ◽  
First Principles Calculation ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Pros And Cons ◽  
Hybrid Density Functional

Prediction of optical spectra of complex solids remains a great challenge for first-principles calculation due to the huge computational cost of the state-of-the-art many-body perturbation theory based GW-Bethe Salpeter equation...

scholarly journals Erratum: “Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution” [J. Chem. Phys. 126, 084509 (2007)]

2007 ◽  
Vol 126 (16) ◽  
pp. 169903 ◽  
Author(s):  
Fabrizio Santoro ◽  
Roberto Improta ◽  
Alessandro Lami ◽  
Julien Bloino ◽  
Vincenzo Barone
Keyword(s):  
Chem Phys ◽  
Optical Spectra ◽  
Large Molecules ◽  
Franck Condon

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution

2007 ◽  
Vol 126 (8) ◽  
pp. 084509 ◽  
Author(s):  
Fabrizio Santoro ◽  
Roberto Improta ◽  
Alessandro Lami ◽  
Julien Bloino ◽  
Vincenzo Barone
Keyword(s):  
Optical Spectra ◽  
Large Molecules ◽  
Franck Condon
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