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Pierre-Francois Loos 2020-05-14 21:39:17 +02:00
parent b8e7e85205
commit cfad301b50
3 changed files with 2939 additions and 3 deletions

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@ -89,7 +89,7 @@
\newcommand{\EA}{A} \newcommand{\EA}{A}
\newcommand{\HOMO}{\text{HOMO}} \newcommand{\HOMO}{\text{HOMO}}
\newcommand{\LUMO}{\text{LUMO}} \newcommand{\LUMO}{\text{LUMO}}
\newcommand{\Eg}{E_\text{gap}} \newcommand{\Eg}{E_\text{g}}
\newcommand{\EgFun}{\Eg^\text{fund}} \newcommand{\EgFun}{\Eg^\text{fund}}
\newcommand{\EgOpt}{\Eg^\text{opt}} \newcommand{\EgOpt}{\Eg^\text{opt}}
\newcommand{\EB}{E_B} \newcommand{\EB}{E_B}
@ -247,9 +247,16 @@ An important conclusion drawn from these calculations was that the quality of th
\end{equation} \end{equation}
with the experimental (photoemission) fundamental gap \cite{Bredas_2014} with the experimental (photoemission) fundamental gap \cite{Bredas_2014}
\begin{equation} \begin{equation}
\EgFun = I - A, \EgFun = I^N - A^N,
\end{equation} \end{equation}
where $I = E_0^{N-1} - E_0^N$ and $A = E_0^{N+1} - E_0^N$ are the ionization potential and the electron affinity of the $N$-electron system, $E_s^{N}$ is the total energy of the $s$th excited state of the $N$-electron system, and $E_0^N$ corresponds to the $N$-electron ground-state energy. where $I^N = E_0^{N-1} - E_0^N$ and $A^N = E_0^{N+1} - E_0^N$ are the ionization potential and the electron affinity of the $N$-electron system, $E_s^{N}$ is the total energy of the $s$th excited state of the $N$-electron system, and $E_0^N$ corresponds to the $N$-electron ground-state energy (see Fig.~\ref{fig:gaps}).
\begin{figure*}
\includegraphics[width=0.7\linewidth]{gaps}
\caption{
Optical and fundamental gaps.
\label{fig:gaps}}
\end{figure*}
Standard $G_0W_0$ calculations starting with Kohn-Sham (KS) eigenstates generated with (semi)local functionals yield much larger HOMO-LUMO gaps than the input KS gap Standard $G_0W_0$ calculations starting with Kohn-Sham (KS) eigenstates generated with (semi)local functionals yield much larger HOMO-LUMO gaps than the input KS gap
\begin{equation} \begin{equation}

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