From 3c60717e32eb17045d6c84c5cc67b102c7e19417 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 9 Feb 2020 20:18:43 +0100 Subject: [PATCH] F2 --- BSE-PES.tex | 8 +++++--- Data/CO_GS_VQZ.pdf | Bin 37749 -> 37583 bytes SI/BSE-PES-SI.tex | 2 +- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/BSE-PES.tex b/BSE-PES.tex index a5821fc..d33485a 100644 --- a/BSE-PES.tex +++ b/BSE-PES.tex @@ -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[$+16.81\%$] \\ diff --git a/Data/CO_GS_VQZ.pdf b/Data/CO_GS_VQZ.pdf index e8ebd8fdd46c175c6a767da4678b68b940d37b0f..f567df4883591250e9278bc187c2f0ec202363fe 100644 GIT binary patch delta 27234 zcmV)WK(4>_rUK8U0+399y}e7XCOMKFxc6Uimoo#@Z71pU2O#vKfPsJpw2-=hSqQxl zuBH_bA_kCVF@Jw}9%kfsBO)`qGN2Ypk+ka{oz92RczDdLyzS%v{iTfmulM8a zw*9@o#sB`(zkmCO|FXaRxBr*Y|8Lvh{%QR0zigs!aKlkO0A$X~)l;izrZ|!RD$93VU`+mQA3YH4}XdU&n{>(>1@O`c2Detx2^U)A| zUu)U-_fpI9s0Da`^gq7+4?H(y_uGNS_44*V|L?c|>+Sy;BeK6gcz2B;OjQG_@MMF|SFD6_c0d#F$B-}!^5wbi8h>hppE3C3U8AM$pwa&~x@Qt?r}s&uH^=v%0UG)93iF1J!XE*ZtwB z9AnV?K}p&9&EuO`8q510Uw1$`Je{KBy^djjJH~^WZCDuh_}fub!O#&Mr7{0^{r%w} 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