From 5ab40ce4ee9b8cdac0a9459e7c15d0e8f64e81d2 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 16 Apr 2020 23:24:24 +0200 Subject: [PATCH] titou saving work --- Manuscript/BSE_JPCL.tex | 108 ++- Manuscript/xbbib.bib | 1790 ++++++++++++++++++++------------------- 2 files changed, 1008 insertions(+), 890 deletions(-) diff --git a/Manuscript/BSE_JPCL.tex b/Manuscript/BSE_JPCL.tex index 34442d8..021d849 100644 --- a/Manuscript/BSE_JPCL.tex +++ b/Manuscript/BSE_JPCL.tex @@ -30,10 +30,6 @@ \usepackage{mathtools} \usepackage[dvipsnames]{xcolor} \usepackage{xspace} -\usepackage{ifthen} - -\usepackage{qcircuit} - \usepackage{graphicx,longtable,dcolumn,mhchem} \usepackage{rotating,color} @@ -46,16 +42,42 @@ \newcommand{\cmark}{\color{green}{\text{\ding{51}}}} \newcommand{\xmark}{\color{red}{\text{\ding{55}}}} -\newcommand{\mc}{\multicolumn} -\newcommand{\mr}{\multirow} \newcommand{\ie}{\textit{i.e.}} \newcommand{\eg}{\textit{e.g.}} +\newcommand{\alert}[1]{\textcolor{red}{#1}} +\definecolor{darkgreen}{HTML}{009900} +\usepackage[normalem]{ulem} +\newcommand{\titou}[1]{\textcolor{red}{#1}} +\newcommand{\denis}[1]{\textcolor{purple}{#1}} +\newcommand{\xavier}[1]{\textcolor{darkgreen}{#1}} +\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} +\newcommand{\trashDJ}[1]{\textcolor{purple}{\sout{#1}}} +\newcommand{\trashXB}[1]{\textcolor{darkgreen}{\sout{#1}}} +\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}} +\renewcommand{\DJ}[1]{\denis{(\underline{\bf DJ}: #1)}} +\newcommand{\XB}[1]{\xavier{(\underline{\bf XB}: #1)}} + +\newcommand{\mc}{\multicolumn} +\newcommand{\mr}{\multirow} \newcommand{\ra}{\rightarrow} \newcommand{\fnm}{\footnotemark} \newcommand{\fnt}{\footnotetext} \newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} \newcommand{\SI}{\textcolor{blue}{supporting information}} -\newcommand{\QP}{\textsc{quantum package}} + +%matrices +\newcommand{\bO}{\boldsymbol{0}} +\newcommand{\bH}{\boldsymbol{H}} +\newcommand{\bh}{\boldsymbol{h}} +\newcommand{\bc}{\boldsymbol{c}} +\renewcommand{\tr}[1]{{#1}^{\dag}} + +% methods +\newcommand{\DFT}{\text{DFT}} +\newcommand{\KS}{\text{KS}} +\newcommand{\BSE}{\text{BSE}} +\newcommand{\GW}{GW} +\newcommand{\XC}{\text{xc}} % units \newcommand{\IneV}[1]{#1 eV} @@ -63,11 +85,6 @@ \newcommand{\InAA}[1]{#1 \AA} \newcommand{\kcal}{kcal/mol} -% sets -\newcommand{\SetA}{QUEST\#1} -\newcommand{\SetB}{QUEST\#2} -\newcommand{\SetC}{QUEST\#3} - \usepackage[colorlinks = true, linkcolor = blue, urlcolor = black, @@ -139,7 +156,7 @@ \let\oldmaketitle\maketitle \let\maketitle\relax - \title{A Chemist Guide to the Bethe--Salpeter Formalism} + \title{A Chemist Guide to the Bethe-Salpeter Formalism} \date{\today} \begin{tocentry} @@ -162,7 +179,10 @@ %%%%%%%%%%%%%%%% \begin{abstract} -Here goes the abstract +The many-body Green's function Bethe-Salpeter formalism is steadily asserting itself as a new efficient and accurate tool in the armada of computational methods available to chemists in order to predict neutral electronic excitations in molecular systems. +In particular, the combination of the so-called $GW$ approximation of many-body perturbation theory, giving access to reliable charged excitations and quasiparticle energies, and the Bethe-Salpeter formalism, allowing to catch excitonic effects, has shown to provide accurate excitation energies in many chemical scenarios with a typical error of $0.1$--$0.3$ eV. +In this \textit{Perspective} article, we provide a historical overview of the Bethe-Salpeter formalism, with a particular focus on its condensed-matter roots, and we propose a critical review of its strengths and weaknesses for different chemical situations, such as \titou{bla bla bla}. +Future directions of developments and improvements are also discussed. \end{abstract} @@ -183,11 +203,11 @@ Here goes the abstract %%% INTRODUCTION %%% %%%%%%%%%%%%%%%%%%%% -In its press release announcing the attribution of the 2013 Nobel prize in Chemistry to Karplus, Levitt and Warshel, the Royal Swedish Academy of Sciences concluded that ``Today the computer is just as important a tool for chemists as the test tube. Simulations are so realistic that they predict the outcome of traditional experiments." Martin Karplus Nobel lecture moderated this bold statement, introducing his presentation by a 1929 quote from Dirac emphasizing that laws of quantum mechanics are "much too complicated to be soluble", urging the scientist to develop "approximate practical methods." This is where the methodology community stands, attempting to develop robust approximations to study with increasing accuracy the properties of complex systems. +In its press release announcing the attribution of the 2013 Nobel prize in Chemistry to Karplus, Levitt and Warshel, the Royal Swedish Academy of Sciences concluded by stating \textit{``Today the computer is just as important \titou{as} a tool for chemists as the test tube. Simulations are so realistic that they predict the outcome of traditional experiments.''} Martin Karplus Nobel lecture moderated this bold statement, introducing his presentation by a 1929 quote from Dirac emphasizing that laws of quantum mechanics are \textit{``much too complicated to be soluble''}, urging the scientist to develop \textit{``approximate practical methods''}. This is where the methodology community stands, attempting to develop robust approximations to study with increasing accuracy the properties of ever more complex systems. -The study of neutral electronic excitations in condensed matter systems, from molecules to extended solids, has witnessed the development of a large number of such approximate methods with numerous applications to a large variety of fields, from the prediction of the colour of precious metals and stones for jewellery, to the understanding e.g. of the basic principles behind photovoltaics, photocatalysis or DNA damage under irradiation in the context of biology. The present Perspective aims at describing the current status and upcoming challenges for the Bethe-Salpeter equation (BSE) formalism that, while sharing many features with time-dependent density functional theory (TD-DFT), including computational cost scaling with system size, relies on a different formalism, with specific difficulties but also potential solutions to known difficulties. +The study of neutral electronic excitations in condensed matter systems, from molecules to extended solids, has witnessed the development of a large number of such approximate methods with numerous applications to a large variety of fields, from the prediction of the colour of precious metals and stones for jewellery, to the understanding, \eg, of the basic principles behind photovoltaics, photocatalysis or DNA damage under irradiation in the context of biology. The present Perspective aims at describing the current status and upcoming challenges for the Bethe-Salpeter equation (BSE) formalism that, while sharing many features with time-dependent density functional theory (TD-DFT), including computational cost scaling with system size, relies on a different formalism, with specific difficulties but also potential solutions to known difficulties. -The Bethe-Salpeter equation formalism [REFS] belongs to the family of Green's function many-body perturbation theories (MBPT) [REFS] to which belong as well the Algebraic Diagrammatic Construction (ADC) techniques in quantum chemistry. [REFS] While the density and density matrix stand as the basic variables in DFT and Hartree-Fock, Green's function MBPT takes the one-body Green's function as the central quantity. The (time-ordered) one-body Green's function reads: +The Bethe-Salpeter equation formalism \cite{Salpeter_1951,Strinati_1988,Albrecht_1998,Rohlfing_1998,Benedict_1998,vanderHorst_1999} belongs to the family of Green's function many-body perturbation theories (MBPT) \cite{Hedin_1965,Aryasetiawan_1998,Onida_2002,Reining_2017,ReiningBook} to which belong as well the algebraic diagrammatic construction (ADC) techniques in quantum chemistry. \cite{Dreuw_2015} While the density and density matrix stand as the basic variables in DFT and Hartree-Fock, Green's function MBPT takes the one-body Green's function as the central quantity. The (time-ordered) one-body Green's function reads: \begin{equation} G(xt,x't') = -i \langle N | T \left[ {\hat \psi}(xt) {\hat \psi}^{\dagger}(x't') \right] | N \rangle \end{equation} @@ -197,14 +217,14 @@ where $| N \rangle $ is the N-electron ground-state wavefunction. The operators \begin{equation} G(x,x'; \omega ) = \sum_n \frac{ f_s(x) f^*_s(x') }{ \omega - \varepsilon_s + i \eta \times \text{sgn}(\varepsilon_s - \mu ) } \label{spectralG} \end{equation} -where $\varepsilon_s = E_s(N+1) - E_0(N)$ for $\varepsilon_s > \mu$ ($\mu$ chemical potential, $\eta$ small positive infinitesimal) and $\varepsilon_s = E_0(N) - E_s(N-1)$ for $\varepsilon_s < \mu$. The quantities $E_s(N+1)$ and $E_s(N-1)$ are the total energy of the s-th excited state of the (N+1) and (N-1)-electron systems, while $E_0(N)$ is the N-electron ground-state energy. Contrary to the Kohn-Sham eigenvalues, the Green's function poles $\lbrace \varepsilon_s \rbrace$ are thus the proper charging energies of the N-electron system, leading to well-defined ionization potentials and electronic affinities. Contrary to standard $\Delta$SCF techniques, the knowledge of $G$ provides the full ionization spectrum, as measured by direct and inverse photoemission, not only that associated with frontier orbitals. The $\lbrace f_s \rbrace$ are called the Lehmann amplitudes that reduce to one-body orbitals in the case of mono-determinental many-body wavefunctions [more ??]. +where $\varepsilon_s = E_s(N+1) - E_0(N)$ for $\varepsilon_s > \mu$ ($\mu$ chemical potential, $\eta$ small positive infinitesimal) and $\varepsilon_s = E_0(N) - E_s(N-1)$ for $\varepsilon_s < \mu$. The quantities $E_s(N+1)$ and $E_s(N-1)$ are the total energy of the $s$-th excited state of the $(N+1)$ and $(N-1)$-electron systems, while $E_0(N)$ is the $N$-electron ground-state energy. Contrary to the Kohn-Sham eigenvalues, the Green's function poles $\lbrace \varepsilon_s \rbrace$ are thus the proper charging energies of the N-electron system, leading to well-defined ionization potentials and electronic affinities. Contrary to standard $\Delta$SCF techniques, the knowledge of $G$ provides the full ionization spectrum, as measured by direct and inverse photoemission, not only that associated with frontier orbitals. The $\lbrace f_s \rbrace$ are called the Lehmann amplitudes that reduce to one-body orbitals in the case of single-determinent many-body wave functions [more ??]. Using the equation of motion for the creation/destruction operators, it can be shown formally that $G$ verifies : \begin{equation} - \left( \frac{\partial }{\partial t_1} - h({\bf r}_1) \right) G(1,2) - \int d3 \; \Sigma(1,3) G(3,2) + \qty[ \pdv{}{t_1} - h({\bf r}_1) ] G(1,2) - \int d3 \; \Sigma(1,3) G(3,2) = \delta(1,2) \label{Gmotion} \end{equation} -where we use the notation $1 = (x_1,t_1)$. Here $h$ is the one-body Hartree Hamiltonian and $\Sigma$ the so-called exchange-correlation self-energy operator. Using the spectral representation of $G$, one obtains a familiar eigenvalue equation: +where we introduce the usual composite index, \eg, $1 \equiv (x_1,t_1)$. Here, $h$ is the one-body Hartree Hamiltonian and $\Sigma$ the so-called exchange-correlation self-energy operator. Using the spectral representation of $G$, one obtains a familiar eigenvalue equation: \begin{equation} h({\bf r}) f_s({\bf r}) + \int d{\bf r}' \; \Sigma({\bf r},{\bf r}'; \varepsilon_s ) f_s({\bf r}) = \varepsilon_s f_s({\bf r}) \end{equation} @@ -221,10 +241,10 @@ where $W$ is the dynamically screened Coulomb potential and $\Gamma$ a ``vertex" W(1,2) &= v(1,2) + \int d34 \; v(1,2) \chi_0(3,4) W(4,2) \\ \chi_0(1,2) &= -i \int d34 \; G(2,3) G(4,2) \end{align} -with $\chi_0$ the well-known independent electron susceptibility and $v$ the bare Coulomb potential. In practice, the input $G$ and $\chi_0$ needed to buld $\Sigma$ are taken to be the best Green's function and susceptibility that can be easily calculated, namely the DFT (or HF) ones where the $\lbrace \varepsilon_s, f_s \rbrace$ of equation~\ref{spectralG} are taken to be DFT Kohn-Sham (or HF) eigenstates. Taking then $( \Sigma^{GW}-V^{XC} )$ as a correction to the $V^{XC}$ DFT exchange correlation potential, a first-order correction to the input Kohn-Sham $\lbrace \varepsilon_n^{KS} \rbrace$ energies is obtained as follows: +with $\chi_0$ the well-known independent electron susceptibility and $v$ the bare Coulomb potential. In practice, the input $G$ and $\chi_0$ needed to buld $\Sigma$ are taken to be the best Green's function and susceptibility that can be easily calculated, namely the DFT (or HF) ones where the $\lbrace \varepsilon_s, f_s \rbrace$ of equation~\ref{spectralG} are taken to be DFT Kohn-Sham (or HF) eigenstates. Taking then $( \Sigma^{\GW}-V^{\XC} )$ as a correction to the $V^{\XC}$ DFT exchange correlation potential, a first-order correction to the input Kohn-Sham $\lbrace \varepsilon_n^{KS} \rbrace$ energies is obtained as follows: \begin{equation} - \varepsilon_n^{GW} = \varepsilon_n^{KS} + - \langle \phi_n^{KS} | \Sigma^{GW}(\varepsilon_n^{GW}) -V^{XC} | \phi_n^{KS} \rangle + \varepsilon_n^{\GW} = \varepsilon_n^{\KS} + + \langle \phi_n^{\KS} | \Sigma^{\GW}(\varepsilon_n^{\GW}) -V^{\XC} | \phi_n^{\KS} \rangle \end{equation} Such an approach, where input Kohn-Sham energies are corrected to yield better electronic energy levels, is labeled the single-shot, or perturbative, $G_0W_0$ technique. This simple scheme was used in the early $GW$ studies of extended semiconductors and insulators, [REFS] surfaces [REFs], and 2D systems, [REFS] allowing to dramatically reduced the errors associated with Kohn-Sham eigenvalues in conjunction with the common LDA approximation. @@ -232,9 +252,9 @@ In particular, the well-known ``band gap" problem, [REFS] namely the underestima \noindent {\textbf{Neutral excitations.}} While TD-DFT starts with the variation of the charge density $\rho$ with respect to an external local perturbation, the BSE formalism considers a generalized 4-points susceptibility that monitors the variation of the Green's function with respect to a non-local external perturbation: \begin{equation} - \chi(1,2) \stackrel{DFT}{=} \frac{ \partial \rho(1) }{\partial U(2) } + \chi(1,2) \stackrel{\DFT}{=} \frac{ \partial \rho(1) }{\partial U(2) } \;\; \rightarrow \;\; - L(12,34) \stackrel{BSE}{=} -i \frac{ \partial G(1,2) } { \partial U(3,4) } + L(12,34) \stackrel{\BSE}{=} -i \frac{ \partial G(1,2) } { \partial U(3,4) } \end{equation} %with the relation $\chi(1,2) = L(11,22)$ since $\rho(1) = -iG(1,1^{+})$, as a first bridge between the TD-DFT and BSE worlds. The equation of motion for $G$ (Eqn.~\ref{Gmotion}) can be reformulated in the form of a Dyson equation: @@ -254,11 +274,11 @@ with $L_0 = \partial G_0 / \partial U$ the Hartree 4-point susceptibility and: \end{align*} This equation can be compared to its TD-DFT analog: \begin{equation} - \chi(1,2) = \chi_0(1,2) + \int d34 \; \chi_0(1,3) \Xi^{DFT}(3,4) \chi(4,2) + \chi(1,2) = \chi_0(1,2) + \int d34 \; \chi_0(1,3) \Xi^{\DFT}(3,4) \chi(4,2) \end{equation} -with $\Xi^{DFT}$ the TD-DFT kernel : +with $\Xi^{\DFT}$ the TD-DFT kernel : \begin{equation} - \Xi^{DFT}(3,4) = v(3,4) + \frac{ \partial V^{XC}(3) }{ \partial \rho(4) } + \Xi^{\DFT}(3,4) = v(3,4) + \frac{ \partial V^{\XC}(3) }{ \partial \rho(4) } \end{equation} Plugging now the $GW$ self-energy, in a scheme that we label the BSE/$GW$ approach, leads to an approximation to the BSE kernel: \begin{align*} @@ -294,7 +314,7 @@ with electron-hole (e-h) eigenstates written: \end{equation} where $\lambda$ index the electronic excitations. The $\lbrace \phi_{i/a} \rbrace$ are the input (Kohn-Sham) eigenstates used to build the $GW$ self-energy. The resonant part of the BSE Hamiltonian reads: \begin{align*} - R_{ai,bj} = \left( \varepsilon_a^{GW} - \varepsilon_i^{GW} \right) \delta_{ij} \delta_{ab} + \eta (ai|bj) - W_{ai,bj} + R_{ai,bj} = \left( \varepsilon_a^{\GW} - \varepsilon_i^{\GW} \right) \delta_{ij} \delta_{ab} + \eta (ai|bj) - W_{ai,bj} \end{align*} with $\eta=2,0$ for singlets/triplets and: \begin{equation} @@ -305,7 +325,7 @@ W_{ai,bj} = \int d{\bf r} d{\bf r}' where we notice that the 2 occupied (virtual) eigenstates are taken at the same space position, in contrast with the $(ai|bj)$ bare Coulomb term. As compared to TD-DFT : \begin{itemize} - \item the $GW$ quasiparticle energies $\lbrace \varepsilon_{i/a}^{GW} \rbrace$ replace the Kohn-Sham eigenvalues + \item the $GW$ quasiparticle energies $\lbrace \varepsilon_{i/a}^{\GW} \rbrace$ replace the Kohn-Sham eigenvalues \item the non-local screened Coulomb matrix elements replaces the DFT exchange-correlation kernel. \end{itemize} We emphasise that these equations can be solved at exactly the same cost as the standard TD-DFT equations once the quasiparticle energies and screened Coulomb potential $W$ are inherited from preceding $GW$ calculations. This defines the standard (static) BSE/$GW$scheme that we discuss in this Perspective, emphasizing its pros and cons. \\ @@ -356,7 +376,7 @@ Another approach, that proved very fruitful, lies in the so-called space-time ap An additional issue concerns the formalism taken to calculate the ground-state energy for a given atomic configuration. Since the BSE formalism presented so far concerns the calculation of the electronic excitations, namely the difference of energy between the GS and the ES, gradients of the ES absolute energy require -This points to another direction for the BSE foramlism, namely the calculation of GS total energy with the correlation energy calculated at the BSE level. Such a task was performed by several groups using in particular the adiabatic connection fluctuation-dissipation theorem (ACFDT), focusing in particular on small dimers. \cite{Olsen_2014,Holzer_2018,Li_2020,Loos_2020} +This points to another direction for the BSE foramlism, namely the calculation of GS total energy with the correlation energy calculated at the BSE level. Such a task was performed by several groups using in particular the adiabatic connection fluctuation-dissipation theorem (ACFDT), focusing in particular on small dimers. \cite{Olsen_2014,Holzer_2018b,Li_2020,Loos_2020} \noindent {\textbf{The Triplet Instability Challenge.}} \\ @@ -367,7 +387,7 @@ While TD-DFT with RSH can benefit from tuning the range-separation parameter as benchmarks \cite{Jacquemin_2017b,Rangel_2017} -a first cure was offered by hybridizing TD-DFT and BSE, namely adding to the BSE kernel the correlation part of the underlying DFT functional used to build the susceptibility and resulting screened Coulomb potential $W$. \cite{Holzer_2018} +a first cure was offered by hybridizing TD-DFT and BSE, namely adding to the BSE kernel the correlation part of the underlying DFT functional used to build the susceptibility and resulting screened Coulomb potential $W$. \cite{Holzer_2018b} \noindent {\textbf{Dynamical kernels and multiple excitations.}} \\ @@ -381,11 +401,35 @@ XANES, diabatization and conical intersections \cite{Kaczmarski_2010} +\noindent {\textbf{The Concept of dynamical properties.}} +As a chemist, it is maybe difficult to understand the concept of dynamical properties, the motivation behind their introduction, and their actual usefulness. +Here, we will try to give a pedagogical example showing the importance of dynamical quantities and their main purposes. +To do so, let us consider we want to solve a hard problem given by the Schr{\"o}dinger-like equation of the form $\bH \bc = \omega \bc$. +If we assume that the Hamiltonian $\bH$ is of size $N \times N$, this \textit{linear} set of equations yields $K$ solutions. +However, in practice, $K$ can be very large. +Therefore, it is usually convenient to recast it as +\begin{equation} + \begin{pmatrix} + \bH_0 & \tr{\bh} \\ + \bh & \bH_1 \\ + \end{pmatrix} + \begin{pmatrix} + \bc_0\\ + \bc_1 \\ + \end{pmatrix} + = \omega + \begin{pmatrix} + \bc_0 \\ + \bc_1 \\ + \end{pmatrix} +\end{equation} +This system of equation has exactly the same number of solutions. %%%%%%%%%%%%%%%%%% %%% CONCLUSION %%% %%%%%%%%%%%%%%%%%% +\noindent {\textbf{Conclusion.}} Here goes the conclusion. %%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Manuscript/xbbib.bib b/Manuscript/xbbib.bib index 2c3acbe..648868a 100644 --- a/Manuscript/xbbib.bib +++ b/Manuscript/xbbib.bib @@ -1,6 +1,149 @@ -%% biblio JPCL perspective +%% This BibTeX bibliography file was created using BibDesk. +%% http://bibdesk.sourceforge.net/ -%% Historical GW +%% Created for Pierre-Francois Loos at 2020-04-16 22:33:55 +0200 + + +%% Saved with string encoding Unicode (UTF-8) + + + +@article{Dreuw_2015, + Author = {Dreuw, Andreas and Wormit, Michael}, + Date-Added = {2020-04-16 22:30:10 +0200}, + Date-Modified = {2020-04-16 22:30:10 +0200}, + Doi = {10.1002/wcms.1206}, + File = {/Users/loos/Zotero/storage/ZGBF293U/Dreuw_2015.pdf}, + Issn = {17590876}, + Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + Language = {en}, + Month = jan, + Number = {1}, + Pages = {82--95}, + Title = {The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States}, + Volume = {5}, + Year = {2015}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1206}} + +@article{Reining_2017, + Author = {Reining, Lucia}, + Date-Added = {2020-04-16 22:29:34 +0200}, + Date-Modified = {2020-04-16 22:29:34 +0200}, + Doi = {10.1002/wcms.1344}, + File = {/Users/loos/Zotero/storage/VDXYCLGF/Reining_2017.pdf}, + Issn = {17590876}, + Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.}, + Language = {en}, + Month = dec, + Pages = {e1344}, + Shorttitle = {The {{GW}} Approximation}, + Title = {The {{GW}} Approximation: Content, Successes and Limitations: {{The GW}} Approximation}, + Year = {2017}, + Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1344}} + +@article{Aryasetiawan_1998, + Author = {F. Aryasetiawan and O. Gunnarsson}, + Date-Added = {2020-04-16 22:29:07 +0200}, + Date-Modified = {2020-04-16 22:29:07 +0200}, + Doi = {10.1088/0034-4885/61/3/002}, + Journal = {Rep. Prog. Phys.}, + Pages = {237--312}, + Title = {The GW Method}, + Volume = {61}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1088/0034-4885/61/3/002}} + +@article{vanderHorst_1999, + Author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and Brocks, G. and Kelly, P. J.}, + Date-Added = {2020-04-16 22:26:21 +0200}, + Date-Modified = {2020-04-16 22:26:21 +0200}, + Doi = {10.1103/PhysRevLett.83.4413}, + Issue = {21}, + Journal = {Phys. Rev. Lett.}, + Month = {Nov}, + Numpages = {0}, + Pages = {4413--4416}, + Publisher = {American Physical Society}, + Title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413}, + Volume = {83}, + Year = {1999}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.83.4413}} + +@article{Albrecht_1998, + Author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni}, + Date-Added = {2020-04-16 22:25:42 +0200}, + Date-Modified = {2020-04-16 22:25:42 +0200}, + Doi = {10.1103/PhysRevLett.80.4510}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {0}, + Pages = {4510--4513}, + Publisher = {American Physical Society}, + Title = {Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4510}, + Volume = {80}, + Year = {1998}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4510}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.80.4510}} + +@article{Strinati_1982, + Author = {G. Strinati}, + Date-Added = {2020-04-16 22:25:20 +0200}, + Date-Modified = {2020-04-16 22:25:20 +0200}, + Doi = {10.1103/PhysRevLett.49.1519}, + Journal = {Phys. Rev. Lett.}, + Pages = {1519}, + Title = {Dynamical Shift and Broadening of Core Excitons in Semiconductors}, + Volume = {49}, + Year = {1982}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.49.1519}} + +@article{Strinati_1984, + Author = {G. Strinati}, + Date-Added = {2020-04-16 22:25:20 +0200}, + Date-Modified = {2020-04-16 22:25:20 +0200}, + Doi = {10.1103/PhysRevB.29.5718}, + Journal = {Phys. Rev. B}, + Pages = {5718}, + Title = {Effects of Dynamical Screening on Resonances at Inner-Shell Thresholds in Semiconductors}, + Volume = {29}, + Year = {1984}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.29.5718}} + +@article{Strinati_1988, + Author = {Strinati, G.}, + Date-Added = {2020-04-16 22:25:20 +0200}, + Date-Modified = {2020-04-16 22:25:20 +0200}, + Doi = {10.1007/BF02725962}, + Issn = {1826-9850}, + Journal = {Riv. Nuovo Cimento}, + Language = {en}, + Month = dec, + Number = {12}, + Pages = {1--86}, + Title = {Application of the {{Green}}'s Functions Method to the Study of the Optical Properties of Semiconductors}, + Volume = {11}, + Year = {1988}, + Bdsk-Url-1 = {https://dx.doi.org/10.1007/BF02725962}} + +@article{Jacquemin_2015a, + Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Date-Added = {2020-04-16 20:53:30 +0200}, + Date-Modified = {2020-04-16 20:53:32 +0200}, + Doi = {10.1021/acs.jctc.5b00304}, + Issn = {1549-9618, 1549-9626}, + Journal = {J. Chem. Theory Comput.}, + Language = {en}, + Month = jul, + Number = {7}, + Pages = {3290-3304}, + Title = {Benchmarking the {{Bethe}}\textendash{}{{Salpeter Formalism}} on a {{Standard Organic Molecular Set}}}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00304}} @article{Hedin_1965, Author = {Hedin, Lars}, @@ -18,15 +161,12 @@ Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.139.A796}, Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.139.A796}} - - @book{Farid_1999, - title = " Electron Correlation in the Solid State - Chapter 3", - author = "Behnam Farid", - publisher = "Imperial College Press, London", - editor="N.H. March", - year = "1999" - } + Author = {Behnam Farid}, + Editor = {N.H. March}, + Publisher = {Imperial College Press, London}, + Title = {Electron Correlation in the Solid State - Chapter 3}, + Year = {1999}} @article{Strinati_1980, Author = {Strinati, G. and Mattausch, H. J. and Hanke, W.}, @@ -92,965 +232,899 @@ Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.37.8351}, Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.37.8351}} - - -%%% Reviews - @article{Ary98, - doi = {10.1088/0034-4885/61/3/002}, - url = {https://doi.org/10.1088%2F0034-4885%2F61%2F3%2F002}, - year = 1998, - month = {mar}, - publisher = {{IOP} Publishing}, - volume = {61}, - number = {3}, - pages = {237--312}, - author = {F Aryasetiawan and O Gunnarsson}, - title = {{The GW method}}, - journal = {Rep. Prog. Phys.} -} + Author = {F Aryasetiawan and O Gunnarsson}, + Doi = {10.1088/0034-4885/61/3/002}, + Journal = {Rep. Prog. Phys.}, + Month = {mar}, + Number = {3}, + Pages = {237--312}, + Publisher = {{IOP} Publishing}, + Title = {{The GW method}}, + Url = {https://doi.org/10.1088%2F0034-4885%2F61%2F3%2F002}, + Volume = {61}, + Year = 1998, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0034-4885%2F61%2F3%2F002}, + Bdsk-Url-2 = {https://doi.org/10.1088/0034-4885/61/3/002}} -@article{Onida_02, - title = {Electronic excitations: density-functional versus many-body Green's-function approaches}, - author = {Onida, Giovanni and Reining, Lucia and Rubio, Angel}, - journal = {Rev. Mod. Phys.}, - volume = {74}, - issue = {2}, - pages = {601--659}, - numpages = {0}, - year = {2002}, - month = {Jun}, - publisher = {American Physical Society}, - doi = {10.1103/RevModPhys.74.601}, - url = {https://link.aps.org/doi/10.1103/RevModPhys.74.601} -} +@article{Onida_2002, + Author = {Onida, Giovanni and Reining, Lucia and Rubio, Angel}, + Date-Modified = {2020-04-16 22:28:27 +0200}, + Doi = {10.1103/RevModPhys.74.601}, + Issue = {2}, + Journal = {Rev. Mod. Phys.}, + Month = {Jun}, + Numpages = {0}, + Pages = {601--659}, + Publisher = {American Physical Society}, + Title = {Electronic excitations: density-functional versus many-body Green's-function approaches}, + Url = {https://link.aps.org/doi/10.1103/RevModPhys.74.601}, + Volume = {74}, + Year = {2002}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/RevModPhys.74.601}, + Bdsk-Url-2 = {https://doi.org/10.1103/RevModPhys.74.601}} @book{ReiningBook, - title={Interacting Electrons: Theory and Computational Approaches}, - author={ Martin, R.M. and Reining, L. and Ceperley, D.M. }, - isbn={ 0521871506 }, - series={ }, - url={ }, - year={2016 }, - publisher={ Cambridge University Press } -} + Author = {Martin, R.M. and Reining, L. and Ceperley, D.M.}, + Isbn = {0521871506}, + Publisher = {Cambridge University Press}, + Title = {Interacting Electrons: Theory and Computational Approaches}, + Year = {2016}} -@ARTICLE{Golze_2019rev, -AUTHOR={Golze, Dorothea and Dvorak, Marc and Rinke, Patrick}, -TITLE={The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy}, -JOURNAL={ Front. Chem.}, -VOLUME={7}, -PAGES={377}, -YEAR={2019}, -URL={https://www.frontiersin.org/article/10.3389/fchem.2019.00377}, -DOI={10.3389/fchem.2019.00377}, -ISSN={2296-2646} -} - -%%% BSE Historical +@article{Golze_2019rev, + Author = {Golze, Dorothea and Dvorak, Marc and Rinke, Patrick}, + Doi = {10.3389/fchem.2019.00377}, + Issn = {2296-2646}, + Journal = {Front. Chem.}, + Pages = {377}, + Title = {The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy}, + Url = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377}, + Volume = {7}, + Year = {2019}, + Bdsk-Url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377}, + Bdsk-Url-2 = {https://doi.org/10.3389/fchem.2019.00377}} @article{Salpeter_1951, - title = {A Relativistic Equation for Bound-State Problems}, - author = {Salpeter, E. E. and Bethe, H. A.}, - journal = {Phys. Rev.}, - volume = {84}, - issue = {6}, - pages = {1232--1242}, - numpages = {0}, - year = {1951}, - month = {Dec}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRev.84.1232}, - url = {https://link.aps.org/doi/10.1103/PhysRev.84.1232} -} + Author = {Salpeter, E. E. and Bethe, H. A.}, + Doi = {10.1103/PhysRev.84.1232}, + Issue = {6}, + Journal = {Phys. Rev.}, + Month = {Dec}, + Numpages = {0}, + Pages = {1232--1242}, + Publisher = {American Physical Society}, + Title = {A Relativistic Equation for Bound-State Problems}, + Url = {https://link.aps.org/doi/10.1103/PhysRev.84.1232}, + Volume = {84}, + Year = {1951}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRev.84.1232}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRev.84.1232}} @article{Sham_1966, - title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton}, - author = {Sham, L. J. and Rice, T. M.}, - journal = {Phys. Rev.}, - volume = {144}, - issue = {2}, - pages = {708--714}, - numpages = {0}, - year = {1966}, - month = {Apr}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRev.144.708}, - url = {https://link.aps.org/doi/10.1103/PhysRev.144.708} -} - -@article{Strinati_1984, - title = {Effects of dynamical screening on resonances at inner-shell thresholds in semiconductors}, - author = {Strinati, G.}, - journal = {Phys. Rev. B}, - volume = {29}, - issue = {10}, - pages = {5718--5726}, - numpages = {0}, - year = {1984}, - month = {May}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.29.5718}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.29.5718} -} + Author = {Sham, L. J. and Rice, T. M.}, + Doi = {10.1103/PhysRev.144.708}, + Issue = {2}, + Journal = {Phys. Rev.}, + Month = {Apr}, + Numpages = {0}, + Pages = {708--714}, + Publisher = {American Physical Society}, + Title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton}, + Url = {https://link.aps.org/doi/10.1103/PhysRev.144.708}, + Volume = {144}, + Year = {1966}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRev.144.708}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRev.144.708}} @article{Onida_1995, - title = {Ab Initio Calculations of the Quasiparticle and Absorption Spectra of Clusters: The Sodium Tetramer}, - author = {Onida, Giovanni and Reining, Lucia and Godby, R. W. and Del Sole, R. and Andreoni, Wanda}, - journal = {Phys. Rev. Lett.}, - volume = {75}, - issue = {5}, - pages = {818--821}, - numpages = {0}, - year = {1995}, - month = {Jul}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.75.818}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.75.818} -} + Author = {Onida, Giovanni and Reining, Lucia and Godby, R. W. and Del Sole, R. and Andreoni, Wanda}, + Doi = {10.1103/PhysRevLett.75.818}, + Issue = {5}, + Journal = {Phys. Rev. Lett.}, + Month = {Jul}, + Numpages = {0}, + Pages = {818--821}, + Publisher = {American Physical Society}, + Title = {Ab Initio Calculations of the Quasiparticle and Absorption Spectra of Clusters: The Sodium Tetramer}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.75.818}, + Volume = {75}, + Year = {1995}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.75.818}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.75.818}} @article{Albrecht_1997, - title = {Ab initio calculation of the quasiparticle spectrum and excitonic effects in ${\mathrm{Li}}_{2}$O}, - author = {Albrecht, Stefan and Onida, Giovanni and Reining, Lucia}, - journal = {Phys. Rev. B}, - volume = {55}, - issue = {16}, - pages = {10278--10281}, - numpages = {0}, - year = {1997}, - month = {Apr}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.55.10278}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.55.10278} -} + Author = {Albrecht, Stefan and Onida, Giovanni and Reining, Lucia}, + Date-Modified = {2020-04-16 22:26:08 +0200}, + Doi = {10.1103/PhysRevB.55.10278}, + Issue = {16}, + Journal = {Phys. Rev. B}, + Month = {Apr}, + Numpages = {0}, + Pages = {10278--10281}, + Publisher = {American Physical Society}, + Title = {Ab initio Calculation of the Quasiparticle Spectrum and Excitonic Effects in ${\mathrm{Li}}_{2}$O}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.55.10278}, + Volume = {55}, + Year = {1997}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.55.10278}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.55.10278}} @article{Rohlfing_1998, - title = {Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters}, - author = {Rohlfing, Michael and Louie, Steven G.}, - journal = {Phys. Rev. Lett.}, - volume = {80}, - issue = {15}, - pages = {3320--3323}, - numpages = {0}, - year = {1998}, - month = {Apr}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.80.3320}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.3320} -} + Author = {Rohlfing, Michael and Louie, Steven G.}, + Doi = {10.1103/PhysRevLett.80.3320}, + Issue = {15}, + Journal = {Phys. Rev. Lett.}, + Month = {Apr}, + Numpages = {0}, + Pages = {3320--3323}, + Publisher = {American Physical Society}, + Title = {Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.3320}, + Volume = {80}, + Year = {1998}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.3320}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.80.3320}} @article{Benedict_1998, - title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation}, - author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.}, - journal = {Phys. Rev. Lett.}, - volume = {80}, - issue = {20}, - pages = {4514--4517}, - numpages = {0}, - year = {1998}, - month = {May}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.80.4514}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514} -} + Author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.}, + Doi = {10.1103/PhysRevLett.80.4514}, + Issue = {20}, + Journal = {Phys. Rev. Lett.}, + Month = {May}, + Numpages = {0}, + Pages = {4514--4517}, + Publisher = {American Physical Society}, + Title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514}, + Volume = {80}, + Year = {1998}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.80.4514}} @article{Rohlfing_1999, - title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface}, - author = {Rohlfing, Michael and Louie, Steven G.}, - journal = {Phys. Rev. Lett.}, - volume = {83}, - issue = {4}, - pages = {856--859}, - numpages = {0}, - year = {1999}, - month = {Jul}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.83.856}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856} -} + Author = {Rohlfing, Michael and Louie, Steven G.}, + Doi = {10.1103/PhysRevLett.83.856}, + Issue = {4}, + Journal = {Phys. Rev. Lett.}, + Month = {Jul}, + Numpages = {0}, + Pages = {856--859}, + Publisher = {American Physical Society}, + Title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856}, + Volume = {83}, + Year = {1999}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.83.856}} @article{Rohlfing_2000, - title = {Electron-hole excitations and optical spectra from first principles}, - author = {Rohlfing, Michael and Louie, Steven G.}, - journal = {Phys. Rev. B}, - volume = {62}, - issue = {8}, - pages = {4927--4944}, - numpages = {0}, - year = {2000}, - month = {Aug}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.62.4927}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927} -} + Author = {Rohlfing, Michael and Louie, Steven G.}, + Doi = {10.1103/PhysRevB.62.4927}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {0}, + Pages = {4927--4944}, + Publisher = {American Physical Society}, + Title = {Electron-hole excitations and optical spectra from first principles}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927}, + Volume = {62}, + Year = {2000}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.62.4927}} @article{Delerue_2000, - title = {Excitonic and Quasiparticle Gaps in Si Nanocrystals}, - author = {Delerue, C. and Lannoo, M. and Allan, G.}, - journal = {Phys. Rev. Lett.}, - volume = {84}, - issue = {11}, - pages = {2457--2460}, - numpages = {0}, - year = {2000}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.84.2457}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.84.2457} -} - -%%% Chemistry oriented Reviews + Author = {Delerue, C. and Lannoo, M. and Allan, G.}, + Doi = {10.1103/PhysRevLett.84.2457}, + Issue = {11}, + Journal = {Phys. Rev. Lett.}, + Month = {Mar}, + Numpages = {0}, + Pages = {2457--2460}, + Publisher = {American Physical Society}, + Title = {Excitonic and Quasiparticle Gaps in Si Nanocrystals}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.84.2457}, + Volume = {84}, + Year = {2000}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.84.2457}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.84.2457}} @article{Ren_2012, - doi = {10.1088/1367-2630/14/5/053020}, - url = {https://doi.org/10.1088%2F1367-2630%2F14%2F5%2F053020}, - year = 2012, - month = {may}, - publisher = {{IOP} Publishing}, - volume = {14}, - number = {5}, - pages = {053020}, - author = {Xinguo Ren and Patrick Rinke and Volker Blum and Jürgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler}, - title = {Resolution-of-identity approach to Hartree{\textendash}Fock, hybrid density functionals, {RPA}, {MP}2 {andGWwith} numeric atom-centered orbital basis functions}, - journal = { New J. Phys. }, -} + Author = {Xinguo Ren and Patrick Rinke and Volker Blum and J{\"u}rgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler}, + Doi = {10.1088/1367-2630/14/5/053020}, + Journal = {New J. Phys.}, + Month = {may}, + Number = {5}, + Pages = {053020}, + Publisher = {{IOP} Publishing}, + Title = {Resolution-of-identity approach to Hartree{\textendash}Fock, hybrid density functionals, {RPA}, {MP}2 {andGWwith} numeric atom-centered orbital basis functions}, + Url = {https://doi.org/10.1088%2F1367-2630%2F14%2F5%2F053020}, + Volume = {14}, + Year = 2012, + Bdsk-Url-1 = {https://doi.org/10.1088%2F1367-2630%2F14%2F5%2F053020}, + Bdsk-Url-2 = {https://doi.org/10.1088/1367-2630/14/5/053020}} -@Article{Ping_2013, -author ="Ping, Yuan and Rocca, Dario and Galli, Giulia", -title ="Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory", -journal ="Chem. Soc. Rev.", -year ="2013", -volume ="42", -issue ="6", -pages ="2437-2469", -publisher ="The Royal Society of Chemistry", -doi ="10.1039/C3CS00007A", -url ="http://dx.doi.org/10.1039/C3CS00007A", -abstract ="We describe state of the art methods for the calculation of electronic excitations in solids and molecules{,} based on many body perturbation theory{,} and we discuss some applications of these methods to the study of band edges and absorption processes in representative materials used as photoelectrodes for water splitting."} +@article{Ping_2013, + Abstract = {We describe state of the art methods for the calculation of electronic excitations in solids and molecules{,} based on many body perturbation theory{,} and we discuss some applications of these methods to the study of band edges and absorption processes in representative materials used as photoelectrodes for water splitting.}, + Author = {Ping, Yuan and Rocca, Dario and Galli, Giulia}, + Doi = {10.1039/C3CS00007A}, + Issue = {6}, + Journal = {Chem. Soc. Rev.}, + Pages = {2437-2469}, + Publisher = {The Royal Society of Chemistry}, + Title = {Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory}, + Url = {http://dx.doi.org/10.1039/C3CS00007A}, + Volume = {42}, + Year = {2013}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CS00007A}} @article{Leng_2016, -author = {Leng, Xia and Jin, Fan and Wei, Min and Ma, Yuchen}, -title = {GW method and Bethe–Salpeter equation for calculating electronic excitations}, -journal = {WIREs Computational Molecular Science}, -volume = {6}, -number = {5}, -pages = {532-550}, -doi = {10.1002/wcms.1265}, -url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1265}, -eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1265}, -year = {2016} -} - - - -@Article{Blase_2018, -author ="Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis", -title ="The Bethe–Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges", -journal ="Chem. Soc. Rev.", -year ="2018", -volume ="47", -issue ="3", -pages ="1022-1043", -publisher ="The Royal Society of Chemistry", -doi ="10.1039/C7CS00049A", -url ="http://dx.doi.org/10.1039/C7CS00049A", -} - - -%%% GW benchmarks - -@article{Korbel_2014, -author = {K{\"o}rbel, Sabine and Boulanger, Paul and Duchemin, Ivan and Blase, Xavier and Marques, Miguel A. L. and Botti, Silvana}, -title = {Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules}, -journal = {J. Chem.Theory Comput. }, -volume = {10}, -number = {9}, -pages = {3934-3943}, -year = {2014}, -doi = {10.1021/ct5003658}, - note ={PMID: 26588537}, -URL = { https://doi.org/10.1021/ct5003658}, -eprint = { https://doi.org/10.1021/ct5003658 -} - -%%% BSE benchmarks - -@article{Jacquemin_2015a, -author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, -title = {Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set}, -journal = {J. Chem.Theory Comput. }, -volume = {11}, -number = {7}, -pages = {3290-3304}, -year = {2015}, -doi = {10.1021/acs.jctc.5b00304}, - note ={PMID: 26207104}, -URL = { https://doi.org/10.1021/acs.jctc.5b00304}, -eprint = { https://doi.org/10.1021/acs.jctc.5b00304} -} + Author = {Leng, Xia and Jin, Fan and Wei, Min and Ma, Yuchen}, + Doi = {10.1002/wcms.1265}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1265}, + Journal = {WIREs Computational Molecular Science}, + Number = {5}, + Pages = {532-550}, + Title = {GW method and Bethe--Salpeter equation for calculating electronic excitations}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1265}, + Volume = {6}, + Year = {2016}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1265}, + Bdsk-Url-2 = {https://doi.org/10.1002/wcms.1265}} +@article{Blase_2018, + Author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, + Doi = {10.1039/C7CS00049A}, + Issue = {3}, + Journal = {Chem. Soc. Rev.}, + Pages = {1022-1043}, + Publisher = {The Royal Society of Chemistry}, + Title = {The Bethe--Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges}, + Url = {http://dx.doi.org/10.1039/C7CS00049A}, + Volume = {47}, + Year = {2018}, + Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CS00049A}} @article{Bruneval_2015, -author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B. }, -title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules}, -journal = { J. Chem. Phys. }, -volume = {142}, -number = {24}, -pages = {244101}, -year = {2015}, -doi = {10.1063/1.4922489}, -URL = { https://doi.org/10.1063/1.4922489}, -eprint = { https://doi.org/10.1063/1.4922489} -} - + Author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B.}, + Doi = {10.1063/1.4922489}, + Eprint = {https://doi.org/10.1063/1.4922489}, + Journal = {J. Chem. Phys.}, + Number = {24}, + Pages = {244101}, + Title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules}, + Url = {https://doi.org/10.1063/1.4922489}, + Volume = {142}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4922489}} @article{Jacquemin_2015b, -author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, -title = {0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds}, -journal = {J. Chem. Theory Comput.}, -volume = {11}, -number = {11}, -pages = {5340-5359}, -year = {2015}, -doi = {10.1021/acs.jctc.5b00619}, - note ={PMID: 26574326}, -URL = { https://doi.org/10.1021/acs.jctc.5b00619}, -eprint = { https://doi.org/10.1021/acs.jctc.5b00619} -} + Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Doi = {10.1021/acs.jctc.5b00619}, + Eprint = {https://doi.org/10.1021/acs.jctc.5b00619}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 26574326}, + Number = {11}, + Pages = {5340-5359}, + Title = {0--0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds}, + Url = {https://doi.org/10.1021/acs.jctc.5b00619}, + Volume = {11}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00619}} @article{Hirose_2015, - title = {All-electron $GW$+Bethe-Salpeter calculations on small molecules}, - author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu}, - journal = {Phys. Rev. B}, - volume = {91}, - issue = {20}, - pages = {205111}, - numpages = {8}, - year = {2015}, - month = {May}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.91.205111}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111} -} + Author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu}, + Doi = {10.1103/PhysRevB.91.205111}, + Issue = {20}, + Journal = {Phys. Rev. B}, + Month = {May}, + Numpages = {8}, + Pages = {205111}, + Publisher = {American Physical Society}, + Title = {All-electron $GW$+Bethe-Salpeter calculations on small molecules}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.91.205111}} @article{Jacquemin_2017, -author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, -title = {Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD}, -journal = {J. Phys. Chem. Lett. }, -volume = {8}, -number = {7}, -pages = {1524-1529}, -year = {2017}, -doi = {10.1021/acs.jpclett.7b00381}, - note ={PMID: 28301726}, -URL = { https://doi.org/10.1021/acs.jpclett.7b00381}, -eprint = { https://doi.org/10.1021/acs.jpclett.7b00381} -} + Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, + Doi = {10.1021/acs.jpclett.7b00381}, + Eprint = {https://doi.org/10.1021/acs.jpclett.7b00381}, + Journal = {J. Phys. Chem. Lett.}, + Note = {PMID: 28301726}, + Number = {7}, + Pages = {1524-1529}, + Title = {Is the Bethe--Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD}, + Url = {https://doi.org/10.1021/acs.jpclett.7b00381}, + Volume = {8}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b00381}} @article{Azarias_2017, -author = {Azarias, Cloé and Habert, Chlo\'{e} and Budz\'{a}k, \check{S}imon and Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, -title = {Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions}, -journal = { J. Phys. Chem. A }, -volume = {121}, -number = {32}, -pages = {6122-6134}, -year = {2017}, -doi = {10.1021/acs.jpca.7b05222}, - note ={PMID: 28738157}, -URL = { https://doi.org/10.1021/acs.jpca.7b05222}, -eprint = { https://doi.org/10.1021/acs.jpca.7b05222} -} + Author = {Azarias, Clo{\'e} and Habert, Chlo\'{e} and Budz\'{a}k, \check{S}imon and Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, + Doi = {10.1021/acs.jpca.7b05222}, + Eprint = {https://doi.org/10.1021/acs.jpca.7b05222}, + Journal = {J. Phys. Chem. A}, + Note = {PMID: 28738157}, + Number = {32}, + Pages = {6122-6134}, + Title = {Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions}, + Url = {https://doi.org/10.1021/acs.jpca.7b05222}, + Volume = {121}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b05222}} @article{Krause_2017, -author = {Krause, Katharina and Klopper, Wim}, -title = {Implementation of the Bethe−Salpeter equation in the TURBOMOLE program}, -journal = {J. Comp. Chem.}, -volume = {38}, -number = {6}, -pages = {383-388}, -keywords = {electronic excitation energy, time-dependent density-functional theory, Bethe−Salpeter equation, resolution-of-the-identity approximation, exchange interaction}, -doi = {10.1002/jcc.24688}, -url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24688}, -eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24688}, -abstract = {A software update solving the Bethe−Salpeter equation ...}, -year = {2017} -} + Abstract = {A software update solving the Bethe−Salpeter equation ...}, + Author = {Krause, Katharina and Klopper, Wim}, + Date-Modified = {2020-04-16 20:52:23 +0200}, + Doi = {10.1002/jcc.24688}, + Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24688}, + Journal = {J. Comp. Chem.}, + Keywords = {electronic excitation energy, time-dependent density-functional theory, Bethe−Salpeter equation, resolution-of-the-identity approximation, exchange interaction}, + Number = {6}, + Pages = {383-388}, + Title = {Implementation of the Bethe-Salpeter equation in the TURBOMOLE program}, + Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24688}, + Volume = {38}, + Year = {2017}, + Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24688}, + Bdsk-Url-2 = {https://doi.org/10.1002/jcc.24688}} @article{Gui_2018, -author = {Gui, Xin and Holzer, Christof and Klopper, Wim}, -title = {Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism}, -journal = {J. Chem. Theory Comput. }, -volume = {14}, -number = {4}, -pages = {2127-2136}, -year = {2018}, -doi = {10.1021/acs.jctc.8b00014}, - note ={PMID: 29499116}, -URL = { https://doi.org/10.1021/acs.jctc.8b00014}, -eprint = { https://doi.org/10.1021/acs.jctc.8b00014} -} - - - - -%%% Charge-transfer - + Author = {Gui, Xin and Holzer, Christof and Klopper, Wim}, + Doi = {10.1021/acs.jctc.8b00014}, + Eprint = {https://doi.org/10.1021/acs.jctc.8b00014}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 29499116}, + Number = {4}, + Pages = {2127-2136}, + Title = {Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe--Salpeter Formalism}, + Url = {https://doi.org/10.1021/acs.jctc.8b00014}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00014}} @article{Dreuw_2004, -author = {Dreuw, Andreas and Head-Gordon, Martin}, -title = {Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States:  The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes}, -journal = {Journal of the American Chemical Society}, -volume = {126}, -number = {12}, -pages = {4007-4016}, -year = {2004}, -doi = {10.1021/ja039556n}, - note ={PMID: 15038755}, -URL = { https://doi.org/10.1021/ja039556n}, -eprint = { https://doi.org/10.1021/ja039556n} -} - + Author = {Dreuw, Andreas and Head-Gordon, Martin}, + Doi = {10.1021/ja039556n}, + Eprint = {https://doi.org/10.1021/ja039556n}, + Journal = {Journal of the American Chemical Society}, + Note = {PMID: 15038755}, + Number = {12}, + Pages = {4007-4016}, + Title = {Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States:  The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes}, + Url = {https://doi.org/10.1021/ja039556n}, + Volume = {126}, + Year = {2004}, + Bdsk-Url-1 = {https://doi.org/10.1021/ja039556n}} @article{Blase_2011, -author = {Blase,X. and Attaccalite,C. }, -title = {Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach}, -journal = {Applied Physics Letters}, -volume = {99}, -number = {17}, -pages = {171909}, -year = {2011}, -doi = {10.1063/1.3655352}, -URL = { https://doi.org/10.1063/1.3655352}, -eprint = { https://doi.org/10.1063/1.3655352} -} + Author = {Blase,X. and Attaccalite,C.}, + Doi = {10.1063/1.3655352}, + Eprint = {https://doi.org/10.1063/1.3655352}, + Journal = {Applied Physics Letters}, + Number = {17}, + Pages = {171909}, + Title = {Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach}, + Url = {https://doi.org/10.1063/1.3655352}, + Volume = {99}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3655352}} @article{Duchemin_2012, - title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study}, - author = {Duchemin, I. and Deutsch, T. and Blase, X.}, - journal = {Phys. Rev. Lett.}, - volume = {109}, - issue = {16}, - pages = {167801}, - numpages = {6}, - year = {2012}, - month = {Oct}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.109.167801}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801} -} + Author = {Duchemin, I. and Deutsch, T. and Blase, X.}, + Doi = {10.1103/PhysRevLett.109.167801}, + Issue = {16}, + Journal = {Phys. Rev. Lett.}, + Month = {Oct}, + Numpages = {6}, + Pages = {167801}, + Publisher = {American Physical Society}, + Title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.109.167801}} @article{Baumeier_2012, -author = {Baumeier, Björn and Andrienko, Denis and Rohlfing, Michael}, -title = {Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory}, -journal = {Journal of Chemical Theory and Computation}, -volume = {8}, -number = {8}, -pages = {2790-2795}, -year = {2012}, -doi = {10.1021/ct300311x}, - note ={PMID: 26592120}, -URL = { https://doi.org/10.1021/ct300311x}, -eprint = { https://doi.org/10.1021/ct300311x} -} - - + Author = {Baumeier, Bj{\"o}rn and Andrienko, Denis and Rohlfing, Michael}, + Doi = {10.1021/ct300311x}, + Eprint = {https://doi.org/10.1021/ct300311x}, + Journal = {Journal of Chemical Theory and Computation}, + Note = {PMID: 26592120}, + Number = {8}, + Pages = {2790-2795}, + Title = {Frenkel and Charge-Transfer Excitations in Donor--acceptor Complexes from Many-Body Green's Functions Theory}, + Url = {https://doi.org/10.1021/ct300311x}, + Volume = {8}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1021/ct300311x}} @article{Ziaei_2016, -author = {Ziaei,Vafa and Bredow,Thomas }, -title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment}, -journal = {The Journal of Chemical Physics}, -volume = {145}, -number = {17}, -pages = {174305}, -year = {2016}, -doi = {10.1063/1.4966920}, -URL = { https://doi.org/10.1063/1.4966920}, -eprint = { https://doi.org/10.1063/1.4966920} -} - - + Author = {Ziaei,Vafa and Bredow,Thomas}, + Doi = {10.1063/1.4966920}, + Eprint = {https://doi.org/10.1063/1.4966920}, + Journal = {The Journal of Chemical Physics}, + Number = {17}, + Pages = {174305}, + Title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment}, + Url = {https://doi.org/10.1063/1.4966920}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4966920}} @article{Hirose_2017, -author = {Hirose,Daichi and Noguchi,Yoshifumi and Sugino,Osamu }, -title = {Quantitative characterization of exciton from GW + Bethe-Salpeter calculation}, -journal = { J. Chem. Phys.}, -volume = {146}, -number = {4}, -pages = {044303}, -year = {2017}, -doi = {10.1063/1.4974320}, -URL = { https://doi.org/10.1063/1.4974320}, -eprint = { https://doi.org/10.1063/1.4974320} -} - -%%CT in solids + Author = {Hirose,Daichi and Noguchi,Yoshifumi and Sugino,Osamu}, + Doi = {10.1063/1.4974320}, + Eprint = {https://doi.org/10.1063/1.4974320}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044303}, + Title = {Quantitative characterization of exciton from GW + Bethe-Salpeter calculation}, + Url = {https://doi.org/10.1063/1.4974320}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4974320}} @article{Hummer_2004, - title = {Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene}, - author = {Hummer, Kerstin and Puschnig, Peter and Ambrosch-Draxl, Claudia}, - journal = {Phys. Rev. Lett.}, - volume = {92}, - issue = {14}, - pages = {147402}, - numpages = {4}, - year = {2004}, - month = {Apr}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.92.147402}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.92.147402} -} - + Author = {Hummer, Kerstin and Puschnig, Peter and Ambrosch-Draxl, Claudia}, + Doi = {10.1103/PhysRevLett.92.147402}, + Issue = {14}, + Journal = {Phys. Rev. Lett.}, + Month = {Apr}, + Numpages = {4}, + Pages = {147402}, + Publisher = {American Physical Society}, + Title = {Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.92.147402}, + Volume = {92}, + Year = {2004}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.92.147402}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.92.147402}} @article{Hummer_2005, - title = {Oligoacene exciton binding energies: Their dependence on molecular size}, - author = {Hummer, Kerstin and Ambrosch-Draxl, Claudia}, - journal = {Phys. Rev. B}, - volume = {71}, - issue = {8}, - pages = {081202}, - numpages = {4}, - year = {2005}, - month = {Feb}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.71.081202}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.71.081202} -} + Author = {Hummer, Kerstin and Ambrosch-Draxl, Claudia}, + Doi = {10.1103/PhysRevB.71.081202}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Feb}, + Numpages = {4}, + Pages = {081202}, + Publisher = {American Physical Society}, + Title = {Oligoacene exciton binding energies: Their dependence on molecular size}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.71.081202}, + Volume = {71}, + Year = {2005}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.71.081202}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.71.081202}} @article{Cudazzo_2010, - title = {Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane}, - author = {Cudazzo, Pierluigi and Attaccalite, Claudio and Tokatly, Ilya V. and Rubio, Angel}, - journal = {Phys. Rev. Lett.}, - volume = {104}, - issue = {22}, - pages = {226804}, - numpages = {4}, - year = {2010}, - month = {Jun}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.104.226804}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.104.226804} -} - + Author = {Cudazzo, Pierluigi and Attaccalite, Claudio and Tokatly, Ilya V. and Rubio, Angel}, + Doi = {10.1103/PhysRevLett.104.226804}, + Issue = {22}, + Journal = {Phys. Rev. Lett.}, + Month = {Jun}, + Numpages = {4}, + Pages = {226804}, + Publisher = {American Physical Society}, + Title = {Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.104.226804}, + Volume = {104}, + Year = {2010}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.104.226804}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.104.226804}} @article{Sharifzadeh_2013, -author = {Sharifzadeh, Sahar and Darancet, Pierre and Kronik, Leeor and Neaton, Jeffrey B.}, -title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene}, -journal = { J. Phys. Chem. Lett. }, -volume = {4}, -number = {13}, -pages = {2197-2201}, -year = {2013}, -doi = {10.1021/jz401069f}, -URL = { https://doi.org/10.1021/jz401069f}, -eprint = { https://doi.org/10.1021/jz401069f} -} + Author = {Sharifzadeh, Sahar and Darancet, Pierre and Kronik, Leeor and Neaton, Jeffrey B.}, + Doi = {10.1021/jz401069f}, + Eprint = {https://doi.org/10.1021/jz401069f}, + Journal = {J. Phys. Chem. Lett.}, + Number = {13}, + Pages = {2197-2201}, + Title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene}, + Url = {https://doi.org/10.1021/jz401069f}, + Volume = {4}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1021/jz401069f}} @article{Cudazzo_2013, - title = {Frenkel versus charge-transfer exciton dispersion in molecular crystals}, - author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel and Sottile, Francesco}, - journal = {Phys. Rev. B}, - volume = {88}, - issue = {19}, - pages = {195152}, - numpages = {5}, - year = {2013}, - month = {Nov}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.88.195152}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152} -} - -%%% Dynamical BSE + Author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel and Sottile, Francesco}, + Doi = {10.1103/PhysRevB.88.195152}, + Issue = {19}, + Journal = {Phys. Rev. B}, + Month = {Nov}, + Numpages = {5}, + Pages = {195152}, + Publisher = {American Physical Society}, + Title = {Frenkel versus charge-transfer exciton dispersion in molecular crystals}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152}, + Volume = {88}, + Year = {2013}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.88.195152}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.88.195152}} @article{Romaniello_2009, -author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,G. }, -title = {Double excitations in finite systems}, -journal = { J. Chem. Phys. }, -volume = {130}, -number = {4}, -pages = {044108}, -year = {2009}, -doi = {10.1063/1.3065669}, -URL = { https://doi.org/10.1063/1.3065669}, -eprint = { https://doi.org/10.1063/1.3065669} -} + Author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,G.}, + Doi = {10.1063/1.3065669}, + Eprint = {https://doi.org/10.1063/1.3065669}, + Journal = {J. Chem. Phys.}, + Number = {4}, + Pages = {044108}, + Title = {Double excitations in finite systems}, + Url = {https://doi.org/10.1063/1.3065669}, + Volume = {130}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3065669}} @article{Ma_2009, - title = {Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening}, - author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, - journal = {Phys. Rev. B}, - volume = {80}, - issue = {24}, - pages = {241405}, - numpages = {4}, - year = {2009}, - month = {Dec}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.80.241405}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405} -} + Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, + Doi = {10.1103/PhysRevB.80.241405}, + Issue = {24}, + Journal = {Phys. Rev. B}, + Month = {Dec}, + Numpages = {4}, + Pages = {241405}, + Publisher = {American Physical Society}, + Title = {Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Volume = {80}, + Year = {2009}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.80.241405}} @article{Zhang_2013, -author = {Zhang,Du and Steinmann,Stephan N. and Yang,Weitao }, -title = {Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation}, -journal = { J. Chem. Phys. }, -volume = {139}, -number = {15}, -pages = {154109}, -year = {2013}, -doi = {10.1063/1.4824907}, -URL = { https://doi.org/10.1063/1.4824907}, -eprint = { https://doi.org/10.1063/1.4824907} -} - + Author = {Zhang,Du and Steinmann,Stephan N. and Yang,Weitao}, + Doi = {10.1063/1.4824907}, + Eprint = {https://doi.org/10.1063/1.4824907}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {154109}, + Title = {Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation}, + Url = {https://doi.org/10.1063/1.4824907}, + Volume = {139}, + Year = {2013}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4824907}} @article{Rebolini_2016, -author = {Rebolini,Elisa and Toulouse,Julien }, -title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel}, -journal = { J. Chem. Phys. }, -volume = {144}, -number = {9}, -pages = {094107}, -year = {2016}, -doi = {10.1063/1.4943003}, -URL = { https://doi.org/10.1063/1.4943003}, -eprint = { https://doi.org/10.1063/1.4943003} -} + Author = {Rebolini,Elisa and Toulouse,Julien}, + Doi = {10.1063/1.4943003}, + Eprint = {https://doi.org/10.1063/1.4943003}, + Journal = {J. Chem. Phys.}, + Number = {9}, + Pages = {094107}, + Title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel}, + Url = {https://doi.org/10.1063/1.4943003}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4943003}} @article{Olevano_2019, -author = {Olevano,Valerio and Toulouse,Julien and Schuck,Peter }, -title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA}, -journal = { J. Chem. Phys. }, -volume = {150}, -number = {8}, -pages = {084112}, -year = {2019}, -doi = {10.1063/1.5080330}, -URL = { https://doi.org/10.1063/1.5080330}, -eprint = { https://doi.org/10.1063/1.5080330} -} - - - -%%% GW and Bethe-Salpeter core levels + Author = {Olevano,Valerio and Toulouse,Julien and Schuck,Peter}, + Doi = {10.1063/1.5080330}, + Eprint = {https://doi.org/10.1063/1.5080330}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {084112}, + Title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA}, + Url = {https://doi.org/10.1063/1.5080330}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5080330}} @article{Olovsson_2009, - doi = {10.1088/0953-8984/21/10/104205}, - url = {https://doi.org/10.1088%2F0953-8984%2F21%2F10%2F104205}, - year = 2009, - month = {feb}, - publisher = {{IOP} Publishing}, - volume = {21}, - number = {10}, - pages = {104205}, - author = {W Olovsson and I Tanaka and P Puschnig and C Ambrosch-Draxl}, - title = {Near-edge structures from first principles all-electron Bethe{\textendash}Salpeter equation calculations}, - journal = {Journal of Physics: Condensed Matter}, - abstract = {We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green’s function ... } -} + Abstract = {We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green's function ... }, + Author = {W Olovsson and I Tanaka and P Puschnig and C Ambrosch-Draxl}, + Doi = {10.1088/0953-8984/21/10/104205}, + Journal = {Journal of Physics: Condensed Matter}, + Month = {feb}, + Number = {10}, + Pages = {104205}, + Publisher = {{IOP} Publishing}, + Title = {Near-edge structures from first principles all-electron Bethe{\textendash}Salpeter equation calculations}, + Url = {https://doi.org/10.1088%2F0953-8984%2F21%2F10%2F104205}, + Volume = {21}, + Year = 2009, + Bdsk-Url-1 = {https://doi.org/10.1088%2F0953-8984%2F21%2F10%2F104205}, + Bdsk-Url-2 = {https://doi.org/10.1088/0953-8984/21/10/104205}} @article{Vinson_2011, - title = {Bethe-Salpeter equation calculations of core excitation spectra}, - author = {Vinson, J. and Rehr, J. J. and Kas, J. J. and Shirley, E. L.}, - journal = {Phys. Rev. B}, - volume = {83}, - issue = {11}, - pages = {115106}, - numpages = {7}, - year = {2011}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.83.115106}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106} -} - - -%% Speed-up and algorythms + Author = {Vinson, J. and Rehr, J. J. and Kas, J. J. and Shirley, E. L.}, + Doi = {10.1103/PhysRevB.83.115106}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {7}, + Pages = {115106}, + Publisher = {American Physical Society}, + Title = {Bethe-Salpeter equation calculations of core excitation spectra}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106}, + Volume = {83}, + Year = {2011}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.83.115106}} @article{Almlof_1991, -title = "Elimination of energy denominators in M{\o}ller—Plesset perturbation theory by a Laplace transform approach", -journal = "Chem. Phys. Lett.", -volume = "181", -number = "4", -pages = "319 - 320", -year = "1991", -issn = "0009-2614", -doi = "https://doi.org/10.1016/0009-2614(91)80078-C", -url = "http://www.sciencedirect.com/science/article/pii/000926149180078C", -author = "Jan Alml{\"{o}}f", -abstract = "It is shown how the energy denominators encountered in various schemes for electronics structure calculation can be removed by a Laplace transform technique. The method is applicable to a wide variety of electronic structure calculations." -} + Abstract = {It is shown how the energy denominators encountered in various schemes for electronics structure calculation can be removed by a Laplace transform technique. The method is applicable to a wide variety of electronic structure calculations.}, + Author = {Jan Alml{\"{o}}f}, + Doi = {https://doi.org/10.1016/0009-2614(91)80078-C}, + Issn = {0009-2614}, + Journal = {Chem. Phys. Lett.}, + Number = {4}, + Pages = {319 - 320}, + Title = {Elimination of energy denominators in M{\o}ller---Plesset perturbation theory by a Laplace transform approach}, + Url = {http://www.sciencedirect.com/science/article/pii/000926149180078C}, + Volume = {181}, + Year = {1991}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149180078C}, + Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(91)80078-C}} + @article{Haser_1992, -author = {H{\"{a}}ser,Marco and Alml{\"{o}}f,Jan }, -title = {Laplace transform techniques in M{\o}ller–Plesset perturbation theory}, -journal = { J. Chem. Phys. }, -volume = {96}, -number = {1}, -pages = {489-494}, -year = {1992}, -doi = {10.1063/1.462485}, -URL = { https://doi.org/10.1063/1.462485}, -eprint = { https://doi.org/10.1063/1.462485} -} + Author = {H{\"{a}}ser,Marco and Alml{\"{o}}f,Jan}, + Doi = {10.1063/1.462485}, + Eprint = {https://doi.org/10.1063/1.462485}, + Journal = {J. Chem. Phys.}, + Number = {1}, + Pages = {489-494}, + Title = {Laplace transform techniques in M{\o}ller--Plesset perturbation theory}, + Url = {https://doi.org/10.1063/1.462485}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.462485}} @article{Rojas_1995, - title = {Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids}, - author = {Rojas, H. N. and Godby, R. W. and Needs, R. J.}, - journal = {Phys. Rev. Lett.}, - volume = {74}, - issue = {10}, - pages = {1827--1830}, - numpages = {0}, - year = {1995}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.74.1827}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.74.1827} -} + Author = {Rojas, H. N. and Godby, R. W. and Needs, R. J.}, + Doi = {10.1103/PhysRevLett.74.1827}, + Issue = {10}, + Journal = {Phys. Rev. Lett.}, + Month = {Mar}, + Numpages = {0}, + Pages = {1827--1830}, + Publisher = {American Physical Society}, + Title = {Space-Time Method for Ab Initio Calculations of Self-Energies and Dielectric Response Functions of Solids}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.74.1827}, + Volume = {74}, + Year = {1995}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.74.1827}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.74.1827}} @article{Walker_2006, - title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy}, - author = {Walker, Brent and Saitta, A. Marco and Gebauer, Ralph and Baroni, Stefano}, - journal = {Phys. Rev. Lett.}, - volume = {96}, - issue = {11}, - pages = {113001}, - numpages = {4}, - year = {2006}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevLett.96.113001}, - url = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001} -} + Author = {Walker, Brent and Saitta, A. Marco and Gebauer, Ralph and Baroni, Stefano}, + Doi = {10.1103/PhysRevLett.96.113001}, + Issue = {11}, + Journal = {Phys. Rev. Lett.}, + Month = {Mar}, + Numpages = {4}, + Pages = {113001}, + Publisher = {American Physical Society}, + Title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy}, + Url = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001}, + Volume = {96}, + Year = {2006}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.96.113001}} @article{Bruneval_2008, - title = {Accurate $GW$ self-energies in a plane-wave basis using only a few empty states: Towards large systems}, - author = {Bruneval, Fabien and Gonze, Xavier}, - journal = {Phys. Rev. B}, - volume = {78}, - issue = {8}, - pages = {085125}, - numpages = {9}, - year = {2008}, - month = {Aug}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.78.085125}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125} -} + Author = {Bruneval, Fabien and Gonze, Xavier}, + Doi = {10.1103/PhysRevB.78.085125}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {9}, + Pages = {085125}, + Publisher = {American Physical Society}, + Title = {Accurate $GW$ self-energies in a plane-wave basis using only a few empty states: Towards large systems}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125}, + Volume = {78}, + Year = {2008}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.78.085125}} @article{Fuchs_2008, - title = {Efficient $\mathcal{O}({N}^{2})$ approach to solve the Bethe-Salpeter equation for excitonic bound states}, - author = {Fuchs, F. and R\"odl, C. and Schleife, A. and Bechstedt, F.}, - journal = {Phys. Rev. B}, - volume = {78}, - issue = {8}, - pages = {085103}, - numpages = {13}, - year = {2008}, - month = {Aug}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.78.085103}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085103} -} - + Author = {Fuchs, F. and R\"odl, C. and Schleife, A. and Bechstedt, F.}, + Doi = {10.1103/PhysRevB.78.085103}, + Issue = {8}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {13}, + Pages = {085103}, + Publisher = {American Physical Society}, + Title = {Efficient $\mathcal{O}({N}^{2})$ approach to solve the Bethe-Salpeter equation for excitonic bound states}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085103}, + Volume = {78}, + Year = {2008}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.78.085103}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.78.085103}} @article{Giustino_2010, - title = {GW method with the self-consistent Sternheimer equation}, - author = {Giustino, Feliciano and Cohen, Marvin L. and Louie, Steven G.}, - journal = {Phys. Rev. B}, - volume = {81}, - issue = {11}, - pages = {115105}, - numpages = {17}, - year = {2010}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.81.115105}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115105} -} + Author = {Giustino, Feliciano and Cohen, Marvin L. and Louie, Steven G.}, + Doi = {10.1103/PhysRevB.81.115105}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {17}, + Pages = {115105}, + Publisher = {American Physical Society}, + Title = {GW method with the self-consistent Sternheimer equation}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115105}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.81.115105}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.81.115105}} @article{Umari_2010, - title = {GW quasiparticle spectra from occupied states only}, - author = {Umari, P. and Stenuit, Geoffrey and Baroni, Stefano}, - journal = {Phys. Rev. B}, - volume = {81}, - issue = {11}, - pages = {115104}, - numpages = {5}, - year = {2010}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.81.115104}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115104} -} + Author = {Umari, P. and Stenuit, Geoffrey and Baroni, Stefano}, + Doi = {10.1103/PhysRevB.81.115104}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {5}, + Pages = {115104}, + Publisher = {American Physical Society}, + Title = {GW quasiparticle spectra from occupied states only}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115104}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.81.115104}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.81.115104}} @article{Ljungberg_2015, - title = {Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems}, - author = {Ljungberg, M. P. and Koval, P. and Ferrari, F. and Foerster, D. and S\'anchez-Portal, D.}, - journal = {Phys. Rev. B}, - volume = {92}, - issue = {7}, - pages = {075422}, - numpages = {18}, - year = {2015}, - month = {Aug}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.92.075422}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.92.075422} -} - - -%%% triplet instabilities - + Author = {Ljungberg, M. P. and Koval, P. and Ferrari, F. and Foerster, D. and S\'anchez-Portal, D.}, + Doi = {10.1103/PhysRevB.92.075422}, + Issue = {7}, + Journal = {Phys. Rev. B}, + Month = {Aug}, + Numpages = {18}, + Pages = {075422}, + Publisher = {American Physical Society}, + Title = {Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.92.075422}, + Volume = {92}, + Year = {2015}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.92.075422}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.92.075422}} @article{Seeger_1977, -author = {Seeger,Rolf and Pople,John A. }, -title = {Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory}, -journal = { J. Chem. Phys. }, -volume = {66}, -number = {7}, -pages = {3045-3050}, -year = {1977}, -doi = {10.1063/1.434318}, -URL = { https://doi.org/10.1063/1.434318}, -eprint = { https://doi.org/10.1063/1.434318} -} + Author = {Seeger,Rolf and Pople,John A.}, + Doi = {10.1063/1.434318}, + Eprint = {https://doi.org/10.1063/1.434318}, + Journal = {J. Chem. Phys.}, + Number = {7}, + Pages = {3045-3050}, + Title = {Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree--Fock theory}, + Url = {https://doi.org/10.1063/1.434318}, + Volume = {66}, + Year = {1977}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.434318}} @article{Bauernschmitt_1996, -author = {Bauernschmitt,Rüdiger and Ahlrichs,Reinhart }, -title = {Stability analysis for solutions of the closed shell Kohn–Sham equation}, -journal = { J. Chem. Phys. }, -volume = {104}, -number = {22}, -pages = {9047-9052}, -year = {1996}, -doi = {10.1063/1.471637}, -URL = { https://doi.org/10.1063/1.471637}, -eprint = { https://doi.org/10.1063/1.471637} -} - - + Author = {Bauernschmitt,R{\"u}diger and Ahlrichs,Reinhart}, + Doi = {10.1063/1.471637}, + Eprint = {https://doi.org/10.1063/1.471637}, + Journal = {J. Chem. Phys.}, + Number = {22}, + Pages = {9047-9052}, + Title = {Stability analysis for solutions of the closed shell Kohn--Sham equation}, + Url = {https://doi.org/10.1063/1.471637}, + Volume = {104}, + Year = {1996}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.471637}} @article{Sears_2011, -author = {Sears,John S. and Koerzdoerfer,Thomas and Zhang,Cai-Rong and Br{\'{e}}das,Jean-Luc }, -title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals}, -journal = { J. Chem. Phys. }, -volume = {135}, -number = {15}, -pages = {151103}, -year = {2011}, -doi = {10.1063/1.3656734}, -URL = { https://doi.org/10.1063/1.3656734}, -eprint = { https://doi.org/10.1063/1.3656734} -} - + Author = {Sears,John S. and Koerzdoerfer,Thomas and Zhang,Cai-Rong and Br{\'{e}}das,Jean-Luc}, + Doi = {10.1063/1.3656734}, + Eprint = {https://doi.org/10.1063/1.3656734}, + Journal = {J. Chem. Phys.}, + Number = {15}, + Pages = {151103}, + Title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals}, + Url = {https://doi.org/10.1063/1.3656734}, + Volume = {135}, + Year = {2011}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.3656734}} @article{Jacquemin_2017b, -author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier}, -title = {Benchmark of Bethe-Salpeter for Triplet Excited-States}, -journal = { J. Chem. Theory Comput. }, -volume = {13}, -number = {2}, -pages = {767-783}, -year = {2017}, -doi = {10.1021/acs.jctc.6b01169}, - note ={PMID: 28107000}, -URL = { https://doi.org/10.1021/acs.jctc.6b01169}, -eprint = { https://doi.org/10.1021/acs.jctc.6b01169} -} - + Author = {Jacquemin, Denis and Duchemin, Ivan and Blondel, Aymeric and Blase, Xavier}, + Doi = {10.1021/acs.jctc.6b01169}, + Eprint = {https://doi.org/10.1021/acs.jctc.6b01169}, + Journal = {J. Chem. Theory Comput.}, + Note = {PMID: 28107000}, + Number = {2}, + Pages = {767-783}, + Title = {Benchmark of Bethe-Salpeter for Triplet Excited-States}, + Url = {https://doi.org/10.1021/acs.jctc.6b01169}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b01169}} @article{Rangel_2017, -author = {Rangel,Tonatiuh and Hamed,Samia M. and Bruneval,Fabien and Neaton,Jeffrey B. }, -title = {An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation}, -journal = { J. Chem. Phys. }, -volume = {146}, -number = {19}, -pages = {194108}, -year = {2017}, -doi = {10.1063/1.4983126}, -URL = { https://doi.org/10.1063/1.4983126}, -eprint = { https://doi.org/10.1063/1.4983126} -} - -@article{Holzer_2018, -author = {Holzer,Christof and Klopper,Wim }, -title = {Communication: A hybrid Bethe–Salpeter/time-dependent density-functional-theory approach for excitation energies}, -journal = { J. Chem. Phys. }, -volume = {149}, -number = {10}, -pages = {101101}, -year = {2018}, -doi = {10.1063/1.5051028}, -URL = { https://doi.org/10.1063/1.5051028}, -eprint = { https://doi.org/10.1063/1.5051028} -} - -%%% BSE correlation energy + Author = {Rangel,Tonatiuh and Hamed,Samia M. and Bruneval,Fabien and Neaton,Jeffrey B.}, + Doi = {10.1063/1.4983126}, + Eprint = {https://doi.org/10.1063/1.4983126}, + Journal = {J. Chem. Phys.}, + Number = {19}, + Pages = {194108}, + Title = {An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation}, + Url = {https://doi.org/10.1063/1.4983126}, + Volume = {146}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4983126}} +@article{Holzer_2018a, + Author = {Holzer,Christof and Klopper,Wim}, + Date-Modified = {2020-04-16 20:50:52 +0200}, + Doi = {10.1063/1.5051028}, + Eprint = {https://doi.org/10.1063/1.5051028}, + Journal = {J. Chem. Phys.}, + Number = {10}, + Pages = {101101}, + Title = {Communication: A hybrid Bethe--Salpeter/time-dependent density-functional-theory approach for excitation energies}, + Url = {https://doi.org/10.1063/1.5051028}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5051028}} @article{Olsen_2014, -author = {Olsen,Thomas and Thygesen,Kristian S. }, -title = {Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW}, -journal = { J. Chem. Phys. }, -volume = {140}, -number = {16}, -pages = {164116}, -year = {2014}, -doi = {10.1063/1.4871875}, -URL = { https://doi.org/10.1063/1.4871875}, -eprint = { https://doi.org/10.1063/1.4871875} -} + Author = {Olsen,Thomas and Thygesen,Kristian S.}, + Doi = {10.1063/1.4871875}, + Eprint = {https://doi.org/10.1063/1.4871875}, + Journal = {J. Chem. Phys.}, + Number = {16}, + Pages = {164116}, + Title = {Static correlation beyond the random phase approximation: Dissociating H2 with the Bethe-Salpeter equation and time-dependent GW}, + Url = {https://doi.org/10.1063/1.4871875}, + Volume = {140}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4871875}} -@article{Holzer_2018, -author = {Holzer,Christof and Gui,Xin and Harding,Michael E. and Kresse,Georg and Helgaker,Trygve and Klopper,Wim }, -title = {Bethe–Salpeter correlation energies of atoms and molecules}, -journal = { J. Chem. Phys. }, -volume = {149}, -number = {14}, -pages = {144106}, -year = {2018}, -doi = {10.1063/1.5047030}, -URL = { https://doi.org/10.1063/1.5047030}, -eprint = { https://doi.org/10.1063/1.5047030} -} +@article{Holzer_2018b, + Author = {Holzer, Christof and Gui, Xin and Harding, Michael E. and Kresse, Georg and Helgaker, Trygve and Klopper, Wim}, + Date-Modified = {2020-04-16 20:51:13 +0200}, + Doi = {10.1063/1.5047030}, + Eprint = {https://doi.org/10.1063/1.5047030}, + Journal = {J. Chem. Phys.}, + Number = {14}, + Pages = {144106}, + Title = {Bethe-Salpeter correlation energies of atoms and molecules}, + Url = {https://doi.org/10.1063/1.5047030}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5047030}} -@Article{Li_2020, - title={{Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation}}, - author={Jing Li and Ivan Duchemin and Xavier Blase and Valerio Olevano}, - journal={SciPost Phys.}, - volume={8}, - issue={2}, - pages={20}, - year={2020}, - publisher={SciPost}, - doi={10.21468/SciPostPhys.8.2.020}, - url={https://scipost.org/10.21468/SciPostPhys.8.2.020}, -} +@article{Li_2020, + Author = {Jing Li and Ivan Duchemin and Xavier Blase and Valerio Olevano}, + Doi = {10.21468/SciPostPhys.8.2.020}, + Issue = {2}, + Journal = {SciPost Phys.}, + Pages = {20}, + Publisher = {SciPost}, + Title = {{Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation}}, + Url = {https://scipost.org/10.21468/SciPostPhys.8.2.020}, + Volume = {8}, + Year = {2020}, + Bdsk-Url-1 = {https://scipost.org/10.21468/SciPostPhys.8.2.020}, + Bdsk-Url-2 = {https://doi.org/10.21468/SciPostPhys.8.2.020}} -@Article{Loos_2020, - title={{ Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies }}, - author={ Pierre-François Loos and Anthony Scemama and Ivan Duchemin and Denis Jacquemin and Xavier Blase}, - journal={}, - volume={}, - issue={}, - pages={}, - year={2020} -} - -%%% Multi-reference systems, conical intersections .. +@article{Loos_2020, + Author = {Pierre-Fran{\c c}ois Loos and Anthony Scemama and Ivan Duchemin and Denis Jacquemin and Xavier Blase}, + Title = {{ Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies }}, + Year = {2020}} @article{Kaczmarski_2010, - title = {Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory}, - author = {Kaczmarski, Marcin S. and Ma, Yuchen and Rohlfing, Michael}, - journal = {Phys. Rev. B}, - volume = {81}, - issue = {11}, - pages = {115433}, - numpages = {9}, - year = {2010}, - month = {Mar}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevB.81.115433}, - url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115433} -} + Author = {Kaczmarski, Marcin S. and Ma, Yuchen and Rohlfing, Michael}, + Doi = {10.1103/PhysRevB.81.115433}, + Issue = {11}, + Journal = {Phys. Rev. B}, + Month = {Mar}, + Numpages = {9}, + Pages = {115433}, + Publisher = {American Physical Society}, + Title = {Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory}, + Url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115433}, + Volume = {81}, + Year = {2010}, + Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.81.115433}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.81.115433}}