PTEROSOR/BSE_JPCLperspective
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

one more blush

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-06-16 09:53:58 +02:00
parent bee08707d8
commit 74d3c4ae5d
2 changed files with 5 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
Manuscript/BSE_JPCL.bib
View File

@ -14750,3 +14750,7 @@
doi = {10.1103/PhysRevB.86.245127},
url = {https://link.aps.org/doi/10.1103/PhysRevB.86.245127}
}
@misc{listofrefs,
note ={ For a list of applications to molecular systems, see e.g. Table 1 of Ref.~\citenum{Blase_2018}. }
}

2
Manuscript/BSE_JPCL.tex
View File

@ -498,7 +498,7 @@ This defines the standard (static) BSE@$GW$ scheme that we discuss in this \text
Originally developed in the framework of nuclear physics, \cite{Salpeter_1951} the BSE formalism has emerged in condensed-matter physics around the 1960's at the tight-binding level with the study of the optical properties of simple semiconductors. \cite{Sham_1966,Strinati_1984,Delerue_2000}
Three decades later, the first \textit{ab initio} implementations, starting with small clusters \cite{Onida_1995,Rohlfing_1998} extended semiconductors and wide-gap insulators, \cite{Albrecht_1997,Benedict_1998,Rohlfing_1999b} paved the way to the popularization in the solid-state physics community of the BSE formalism.
Following pioneering applications to periodic polymers and molecules, \cite{Rohlfing_1999a,Horst_1999,Puschnig_2002,Tiago_2003} BSE gained much momentum in quantum chemistry with, in particular, several benchmark calculations \cite{Boulanger_2014,Jacquemin_2015a,Bruneval_2015,Jacquemin_2015b,Hirose_2015,Jacquemin_2017,Krause_2017,Gui_2018} on large molecular sets performed with the very same parameters (geometries, basis sets, etc) than the available higher-level reference calculations. \cite{Schreiber_2008} %such as CC3. \cite{Christiansen_1995}
Following pioneering applications to periodic polymers and molecules, \cite{Rohlfing_1999a,Horst_1999,Puschnig_2002,Tiago_2003} BSE gained much momentum in quantum chemistry \cite{listofrefs} with, in particular, several benchmark calculations \cite{Boulanger_2014,Jacquemin_2015a,Bruneval_2015,Jacquemin_2015b,Hirose_2015,Jacquemin_2017,Krause_2017,Gui_2018} on large molecular sets performed with the very same parameters (geometries, basis sets, etc) than the available higher-level reference calculations. \cite{Schreiber_2008} %such as CC3. \cite{Christiansen_1995}
Such comparisons were grounded in the development of codes replacing the plane-wave paradigm of solid-state physics by Gaussian basis sets, together with adequate auxiliary bases when resolution-of-the-identity (RI) techniques \cite{Ren_2012b} were used.
An important conclusion drawn from these calculations was that the quality of the BSE excitation energies is strongly correlated to the deviation of the preceding $GW$ HOMO-LUMO gap