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Pierre-Francois Loos 2020-02-09 20:18:43 +01:00
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BSE-PES.tex
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@ -163,7 +163,7 @@
\begin{document}
\title{Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Potential Energy Surfaces}
\title{Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies}
\author{Pierre-Fran\c{c}ois \surname{Loos}}
\email{loos@irsamc.ups-tlse.fr}
@ -186,10 +186,12 @@ The combination of the many-body Green's function $GW$ and the Bethe-Salpeter eq
The BSE formalism can also be employed to compute ground-state correlation energies thanks to the adiabatic-connection fluctuation-dissipation theorem (ACFDT).
Here, we study the topology of the ground-state potential energy surfaces (PES) of several diatomic molecules near their equilibrium bond length.
Thanks to comparisons with state-of-art computational approaches, we show that ACFDT@BSE is surprisingly accurate, and can even compete with coupled cluster methods in terms of total energies and equilibrium bond distances for the systems considered here.
However, we sometimes observe unphysical irregularities on the ground-state PES in relation with the appearance of satellite resonances with a weight similar to that of the $GW$ quasiparticle peak.
However, we sometimes observe unphysical irregularities on the ground-state PES in relation with the appearance of satellite resonances with a weight similar to that of the $GW$ quasiparticle peak.\\
\bigskip
\begin{center}
\boxed{\includegraphics[width=0.5\linewidth]{TOC}}
\end{center}
\bigskip
\end{abstract}
\maketitle
@ -545,7 +547,7 @@ The error (in \%) compared to the reference CC3 values are reported in square br
CCSD & 40.382[$+0.00\%$] & 69.845[$-0.18\%$] & 372.580[$-2.89\%$] & 370.764[$-2.99\%$] & 470.627[$-4.81\%$] & 455.214[$-4.68\%$] & 432.856[$-3.27\%$] & 644.001[$-3.72\%$] \\
CC2 & 33.259[$-17.64\%$] & 57.289[$-18.13\%$] & 376.712[$-1.82\%$] & 356.909[$-6.61\%$] & 488.017[$-1.29\%$] & 465.492[$-2.53\%$] & 427.285[$-4.51\%$] & 654.878[$-2.09\%$] \\
MP2 & 33.164[$-17.87\%$] & 57.930[$-17.21\%$] & 372.997[$-2.79\%$] & 355.652[$-6.94\%$] & 477.951[$-3.33\%$] & 455.020[$-4.72\%$] & 421.600[$-5.78\%$] & 644.349[$-3.67\%$] \\
BSE@{\GOWO}@HF & 46.498[$+15.15\%$] & 78.075[$+11.58\%$] & 388.907[$+1.36\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] \\
BSE@{\GOWO}@HF & 46.498[$+15.15\%$] & 78.075[$+11.58\%$] & 388.907[$+1.36\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & 675.701[$+1.02\%$] \\
RPA@{\GOWO}@HF & 57.567[$+42.56\%$] & 101.092[$+44.47\%$] & 473.053[$+23.29\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & xxx.xxx[$+0.00\%$] & 794.324[$+18.76\%$] \\
RPAx@HF & 37.886[$-6.18\%$] & 65.203[$-6.82\%$] & 343.604[$-10.45\%$] & 344.249[$-9.93\%$] & 427.170[$-13.60\%$] & 416.315[$-12.83\%$] & 399.060[$-10.82\%$] & 586.090[$-12.38\%$] \\
RPA@HF & 57.332[$+41.98\%$] & 100.164[$+43.15\%$] & 465.905[$+21.43\%$] & 442.675[$+15.83\%$] & 569.384[$+15.17\%$] & 555.857[$+16.39\%$] & 537.685[$+20.16\%$] & 781.323[$+16.81\%$] \\

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Data/CO_GS_VQZ.pdf
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SI/BSE-PES-SI.tex
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@ -157,7 +157,7 @@
\begin{document}
\title{Supporting Information for ``Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Potential Energy Surfaces''}
\title{Supporting Information for \\ ``Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies''}
\author{Pierre-Fran\c{c}ois \surname{Loos}}
\email{loos@irsamc.ups-tlse.fr}