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Pierre-Francois Loos 2020-01-07 16:03:40 +01:00
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@ -189,8 +189,8 @@ Our aim is to know whether or not the BSE formalism is able to reproduce faithfu
The features of ground- and excited-state potential energy surfaces (PES) are critical for the faithful description and a deeper understanding of photochemical and photophysical processes. \cite{Bernardi_1996,Olivucci_2010,Robb_2007}
For example, chemoluminescence, fluorescence and other related processes are associated with geometric relaxation of excited states, and structural changes upon electronic excitation. \cite{Navizet_2011}
Reliable predictions of these mechanisms which have attracted much experimental and theoretical interest lately require exploring the ground- and excited-state PES.
From a theoretical point of view, the accurate prediction of excited electronic states remains a challenge, especially for large systems where state-of-the-art computational techniques (such as multiconfigurational methods \cite{Andersson_1990,Andersson_1992,Roos_1996,Angeli_2001}) cannot be afforded.
For such systems, one has to rely on more approximate, yet computationally cheaper approaches.
From a theoretical point of view, the accurate prediction of excited electronic states remains a challenge, \cite{Gonzales_2012, Loos_2020a} especially for large systems where state-of-the-art computational techniques (such as multiconfigurational methods \cite{Andersson_1990,Andersson_1992,Roos_1996,Angeli_2001}) cannot be afforded.
For such systems, one has to rely on more approximate, yet computationally cheaper approaches. \cite{Grimme_2004a,Ghosh_2018}
For the last two decades, time-dependent density-functional theory (TD-DFT) \cite{Casida} has been the go-to method to compute absorption and emission spectra in large molecular systems.
At a relatively low computational cost, TD-DFT can provide accurate vertical and adiabatic transition energies for low-lying excited states of organic molecules with a typical error of $0.2$--$0.4$ eV. \cite{Loos_2019b}