From 1e0159f1b8151adcd83f64a1de85643dd15797e1 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 23 Oct 2019 10:15:47 +0200 Subject: [PATCH] comp cost --- Manuscript/GW-srDFT.bib | 35 ++++++++++++++++++++++++++++++++++- Manuscript/GW-srDFT.tex | 4 ++++ 2 files changed, 38 insertions(+), 1 deletion(-) diff --git a/Manuscript/GW-srDFT.bib b/Manuscript/GW-srDFT.bib index 0c40148..a856944 100644 --- a/Manuscript/GW-srDFT.bib +++ b/Manuscript/GW-srDFT.bib @@ -1,13 +1,46 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2019-10-14 10:43:41 +0200 +%% Created for Pierre-Francois Loos at 2019-10-23 10:10:27 +0200 %% Saved with string encoding Unicode (UTF-8) +@article{Duchemin_2017, + Author = {I. Duchemin and J. Li and X. Blase}, + Date-Added = {2019-10-23 10:08:33 +0200}, + Date-Modified = {2019-10-23 10:09:31 +0200}, + Doi = {10.1021/acs.jctc.6b01215}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1199}, + Title = {Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals}, + Volume = {13}, + Year = {2017}} + +@article{Rojas_1995, + Author = {H. N. Rojas and R. W. Godby and R. J. Needs}, + Date-Added = {2019-10-23 10:03:29 +0200}, + Date-Modified = {2019-10-23 10:10:12 +0200}, + Doi = {10.1103/PhysRevLett.74.1827}, + Journal = {Phys. Rev. Lett.}, + Pages = {1827}, + Title = {Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids}, + Volume = {74}, + Year = {1995}} + +@article{Duchemin_2019, + Author = {Ivan Duchemin and Xavier Blase}, + Date-Added = {2019-10-23 10:00:45 +0200}, + Date-Modified = {2019-10-23 10:01:39 +0200}, + Doi = {10.1063/1.5090605}, + Journal = {J. Chem. Phys.}, + Pages = {174120}, + Title = {Separable Resolution-of-the-Identity with All-Electron Gaussian Bases: Application to Cubic-scaling RPA}, + Volume = {150}, + Year = {2019}} + @article{Weigend_2003a, Author = {Weigend, Florian and Furche, Filipp and Ahlrichs, Reinhart}, Date-Added = {2019-10-14 10:42:46 +0200}, diff --git a/Manuscript/GW-srDFT.tex b/Manuscript/GW-srDFT.tex index 7f3614c..0cb8185 100644 --- a/Manuscript/GW-srDFT.tex +++ b/Manuscript/GW-srDFT.tex @@ -61,6 +61,7 @@ \newcommand{\Bas}{\mathcal{B}} \newcommand{\cD}{\mathcal{D}} \newcommand{\Ne}{N} +\newcommand{\Nbas}{N_\text{bas}} % energies @@ -537,6 +538,9 @@ The FC density-based basis set correction~\cite{LooPraSceTouGin-JPCL-19} is used The {\GOWO} quasiparticle energies have been obtained ``graphically'', \textit{i.e.}, by solving the non-linear, frequency-dependent quasiparticle equation \eqref{eq:QP-G0W0} (without linearization). Moreover, the infinitesimal $\eta$ in Eq.~\eqref{eq:SigC} has been set to zero. +Compared to the conventional $\order*{\Nbas^6}$ computational cost of {\GW} (where $\Nbas$ is the number of basis functions), the present basis set correction represents a marginal additional cost as further discussed in Refs.~\onlinecite{LooPraSceTouGin-JPCL-19, GinSceTouLoo-JCP-19}. +Note, however, that the formal $\order*{\Nbas^6}$ cost of {\GW} can be significantly decreased thanks to resolution-of-the-identity techniques \cite{vanSetten_2013, Bruneval_2016, Duchemin_2017} and other tricks. \cite{Rojas_1995, Duchemin_2019} + %%% FIG 1 %%% \begin{figure*} \includegraphics[width=0.45\linewidth]{IP_G0W0HF_H2O}