PTEROSOR/BSE_JPCLperspective
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Pierre-Francois Loos 2020-05-28 22:12:35 +02:00
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@ -526,7 +526,7 @@ The analysis of the screened Coulomb potential matrix elements in the BSE kernel
The success of the BSE formalism to treat CT excitations has been demonstrated in several studies, \cite{Blase_2011,Baumeier_2012a,Duchemin_2012,Sharifzadeh_2013,Cudazzo_2010,Cudazzo_2013} opening the way to important applications such as doping, photovoltaics or photocatalysis in organic systems.\\ The success of the BSE formalism to treat CT excitations has been demonstrated in several studies, \cite{Blase_2011,Baumeier_2012a,Duchemin_2012,Sharifzadeh_2013,Cudazzo_2010,Cudazzo_2013} opening the way to important applications such as doping, photovoltaics or photocatalysis in organic systems.\\
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\subsection{ Combining BSE with PCM and QM/MM models } \subsection{Combining BSE with PCM and QM/MM models}
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Recent attempts to merge the $GW$ and BSE formalisms with model polarizable environments at the PCM or QM/MM levels Recent attempts to merge the $GW$ and BSE formalisms with model polarizable environments at the PCM or QM/MM levels
@ -745,7 +745,12 @@ In these two latter studies, they also followed a (non-self-consistent) perturba
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\section{Conclusion} \section{Conclusion}
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Here goes the conclusion. Although far from being exhaustive, we hope to have provided, in the present \textit{Perspective}, a concise and fair assessment of the strengths and weaknesses of the Bethe-Salpeter equation (BSE) formalism of many-body perturbation theory.
To do so, we have briefly reviewed the theoretical aspects behind BSE, and its intimate link with the underlying $GW$ calculation that one must perform to compute quasiparticle energies and the dynamically-screened Coulomb potential; two of the key input ingredients associated with the BSE formalism.
We then provide a succinct historical overview with a particular focus on its condensed-matter roots, and the lessons that the community has learnt from several systematic benchmark studies on large molecular systems.
Several success stories are then discussed (charge-transfer excited states and combination with reaction field methods), before debating some of the challenges faced by the BSE formalism (computational cost, triplet instabilities, lack of analytical nuclear gradients, ambiguity in the definition of the ground-state energy, and limitations due to the static approximation).
We hope that, by providing a snapshot of the ability of BSE in 2020, the present \textit{Perspective} article will inspire the next generation of theoretical and computational chemists to roll up their sleeves and embrace this fascinating formalism, which, we believe, has a bright future within the physical chemistry community.
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\section*{Acknowledgments} \section*{Acknowledgments}
@ -753,7 +758,7 @@ Here goes the conclusion.
PFL thanks the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481) for financial support. PFL thanks the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481) for financial support.
Funding from the \textit{``Centre National de la Recherche Scientifique''} is also acknowledged. Funding from the \textit{``Centre National de la Recherche Scientifique''} is also acknowledged.
This work has also been supported through the EUR Grant NanoX ANR-17-EURE-0009 in the framework of the \textit{``Programme des Investissements d'Avenir''}. This work has also been supported through the EUR Grant NanoX ANR-17-EURE-0009 in the framework of the \textit{``Programme des Investissements d'Avenir''}.
DJ acknowledges the \textit{R\'egion des Pays de la Loire} for financial support. DJ acknowledges the \textit{R\'egion des Pays de la Loire} for financial support. \\
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