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%% Created for Pierre-Francois Loos at 2019-11-15 20:32:38 +0100
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@string{theo = {J. Mol. Struct. (THEOCHEM)}}
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||||
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Date-Added = {2019-11-15 20:31:07 +0100},
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Date-Modified = {2019-11-15 20:32:01 +0100},
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|
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|
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|
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Author = {P. F. Loos and D. Jacquemin},
|
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Date-Added = {2019-11-12 21:15:13 +0100},
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@ -1528,192 +1539,193 @@
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||||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100377a012}}
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|
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|
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|
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}
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|
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|
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Title = {{Analytical gradient of the CIS(D) perturbative correction to single-excitation configuration interaction excited states}},
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|
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author = {Rehn, Dirk R. and Dreuw, Andreas},
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}
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Author = {Rehn, Dirk R. and Dreuw, Andreas},
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Title = {{Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory}},
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|
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|
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Title = {Software and the concurrency revolution},
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Url = {https://doi.org/10.1145%2F1095408.1095421},
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Bdsk-Url-1 = {https://doi.org/10.1145%2F1095408.1095421},
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Bdsk-Url-2 = {https://doi.org/10.1145/1095408.1095421}}
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}
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Author = {Cleland, Deidre and Booth, George H. and Alavi, Ali},
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Journal = {J. Chem. Phys.},
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|
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Number = {4},
|
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Pages = {041103},
|
||||
Publisher = {American Institute of Physics},
|
||||
Title = {{Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo}},
|
||||
Volume = {132},
|
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Year = {2010},
|
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3302277}}
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@article{Val10,
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author = {Valiev, M. and Bylaska, E. J. and Govind, N. and Kowalski, K. and Straatsma, T. P. and Van Dam, H. J. J. and Wang, D. and Nieplocha, J. and Apra, E. and Windus, T. L. and de Jong, W. A.},
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|
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publisher = {North-Holland},
|
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doi = {10.1016/j.cpc.2010.04.018}
|
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}
|
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Author = {Valiev, M. and Bylaska, E. J. and Govind, N. and Kowalski, K. and Straatsma, T. P. and Van Dam, H. J. J. and Wang, D. and Nieplocha, J. and Apra, E. and Windus, T. L. and de Jong, W. A.},
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Title = {{NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations}},
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author = {Peng, Chong and Calvin, Justus A. and Pavo{\ifmmode\check{s}\else\v{s}\fi}evi{\ifmmode\acute{c}\else\'{c}\fi}, Fabijan and Zhang, Jinmei and Valeev, Edward F.},
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title = {{Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework}},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jpca.6b10150}
|
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}
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Author = {Peng, Chong and Calvin, Justus A. and Pavo{\ifmmode\check{s}\else\v{s}\fi}evi{\ifmmode\acute{c}\else\'{c}\fi}, Fabijan and Zhang, Jinmei and Valeev, Edward F.},
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Title = {{Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework}},
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Author = {Kristensen, Kasper and Kj{\ae}rgaard, Thomas and H{\o}yvik, Ida-Marie and Ettenhuber, Patrick and J{\o}rgensen, Poul and Jansik, Branislav and Reine, Simen and Jakowski, Jacek},
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|
||||
Title = {{The divide{\textendash}expand{\textendash}consolidate MP2 scheme goes massively parallel}},
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Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.783941}}
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|
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author = {Scemama, Anthony and Caffarel, Michel and Oseret, Emmanuel and Jalby, William},
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title = {{Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond}},
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|
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|
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|
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|
||||
Title = {{Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond}},
|
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|
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@article{Dep11,
|
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author = {DePrince, A. Eugene and Hammond, Jeff R.},
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title = {{Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method}},
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|
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}
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Author = {DePrince, A. Eugene and Hammond, Jeff R.},
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|
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Publisher = {American Chemical Society},
|
||||
Title = {{Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method}},
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@article{Kim18,
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author = {Kim, Jeongnim and Baczewski, Andrew D. and Beaudet, Todd D. and Benali, Anouar and Bennett, M. Chandler and Berrill, Mark A. and Blunt, Nick S. and Borda, Edgar Josu{\ifmmode\acute{e}\else\'{e}\fi} Landinez and Casula, Michele and Ceperley, David M. and Chiesa, Simone and Clark, Bryan K. and Iii, Raymond C. Clay and Delaney, Kris T. and Dewing, Mark and Esler, Kenneth P. and Hao, Hongxia and Heinonen, Olle and Kent, Paul R. C. and Krogel, Jaron T. and Kyl{\ifmmode\ddot{a}\else\"{a}\fi}np{\ifmmode\ddot{a}\else\"{a}\fi}{\ifmmode\ddot{a}\else\"{a}\fi}, Ilkka and Li, Ying Wai and Lopez, M. Graham and Luo, Ye and Malone, Fionn D. and Martin, Richard M. and Mathuriya, Amrita and McMinis, Jeremy and Melton, Cody A. and Mitas, Lubos and Morales, Miguel A. and Neuscamman, Eric and Parker, William D. and Flores, Sergio D. Pineda and Romero, Nichols A. and Rubenstein, Brenda M. and Shea, Jacqueline A. R. and Shin, Hyeondeok and Shulenburger, Luke and Tillack, Andreas F. and Townsend, Joshua P. and Tubman, Norm M. and Van Der Goetz, Brett and Vincent, Jordan E. and Yang, D. ChangMo and Yang, Yubo and Zhang, Shuai and Zhao, Luning},
|
||||
title = {{QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids}},
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journal = {J. Phys.: Condens. Matter},
|
||||
volume = {30},
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|
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publisher = {IOP Publishing},
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doi = {10.1088/1361-648x/aab9c3}
|
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}
|
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Author = {Kim, Jeongnim and Baczewski, Andrew D. and Beaudet, Todd D. and Benali, Anouar and Bennett, M. Chandler and Berrill, Mark A. and Blunt, Nick S. and Borda, Edgar Josu{\ifmmode\acute{e}\else\'{e}\fi} Landinez and Casula, Michele and Ceperley, David M. and Chiesa, Simone and Clark, Bryan K. and Iii, Raymond C. Clay and Delaney, Kris T. and Dewing, Mark and Esler, Kenneth P. and Hao, Hongxia and Heinonen, Olle and Kent, Paul R. C. and Krogel, Jaron T. and Kyl{\ifmmode\ddot{a}\else\"{a}\fi}np{\ifmmode\ddot{a}\else\"{a}\fi}{\ifmmode\ddot{a}\else\"{a}\fi}, Ilkka and Li, Ying Wai and Lopez, M. Graham and Luo, Ye and Malone, Fionn D. and Martin, Richard M. and Mathuriya, Amrita and McMinis, Jeremy and Melton, Cody A. and Mitas, Lubos and Morales, Miguel A. and Neuscamman, Eric and Parker, William D. and Flores, Sergio D. Pineda and Romero, Nichols A. and Rubenstein, Brenda M. and Shea, Jacqueline A. R. and Shin, Hyeondeok and Shulenburger, Luke and Tillack, Andreas F. and Townsend, Joshua P. and Tubman, Norm M. and Van Der Goetz, Brett and Vincent, Jordan E. and Yang, D. ChangMo and Yang, Yubo and Zhang, Shuai and Zhao, Luning},
|
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Doi = {10.1088/1361-648x/aab9c3},
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|
||||
Publisher = {IOP Publishing},
|
||||
Title = {{QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids}},
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Volume = {30},
|
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Bdsk-Url-1 = {https://doi.org/10.1088/1361-648x/aab9c3}}
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author = {Snyder, James W. and Hohenstein, Edward G. and Luehr, Nathan and Mart{\ifmmode\acute{\imath}\else\'{\i}\fi}nez, Todd J.},
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title = {{An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units}},
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Title = {{An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units}},
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@article{Ufi08,
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author = {Ufimtsev, Ivan S. and Mart{\ifmmode\acute{\imath}\else\'{\i}\fi}nez, Todd J.},
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title = {{Graphical Processing Units for Quantum Chemistry}},
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pages = {26--34},
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month = {Oct},
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publisher = {IEEE},
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doi = {10.1109/MCSE.2008.148}
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}
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Author = {Ufimtsev, Ivan S. and Mart{\ifmmode\acute{\imath}\else\'{\i}\fi}nez, Todd J.},
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Doi = {10.1109/MCSE.2008.148},
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Journal = {Comput. Sci. Eng.},
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Month = {Oct},
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Number = {6},
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Pages = {26--34},
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Publisher = {IEEE},
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Title = {{Graphical Processing Units for Quantum Chemistry}},
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Volume = {10},
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Bdsk-Url-1 = {https://doi.org/10.1109/MCSE.2008.148}}
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@article{Kal17,
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author = {Kaliman, Ilya A. and Krylov, Anna I.},
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title = {{New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node}},
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}
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Author = {Kaliman, Ilya A. and Krylov, Anna I.},
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Issn = {0192-8651},
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|
||||
Number = {11},
|
||||
Pages = {842--853},
|
||||
Publisher = {John Wiley {\&} Sons, Ltd},
|
||||
Title = {{New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node}},
|
||||
Volume = {38},
|
||||
Year = {2017},
|
||||
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.24713}}
|
||||
|
||||
@article{Sce13b,
|
||||
author = {Scemama, Anthony and Giner, Emmanuel},
|
||||
title = {{An efficient implementation of Slater-Condon rules}},
|
||||
journal = {arXiv},
|
||||
year = {2013},
|
||||
month = {Nov},
|
||||
eprint = {1311.6244},
|
||||
url = {https://arxiv.org/abs/1311.6244}
|
||||
}
|
||||
Author = {Scemama, Anthony and Giner, Emmanuel},
|
||||
Eprint = {1311.6244},
|
||||
Journal = {arXiv},
|
||||
Month = {Nov},
|
||||
Title = {{An efficient implementation of Slater-Condon rules}},
|
||||
Url = {https://arxiv.org/abs/1311.6244},
|
||||
Year = {2013},
|
||||
Bdsk-Url-1 = {https://arxiv.org/abs/1311.6244}}
|
||||
|
||||
@ -1,22 +1,17 @@
|
||||
\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
|
||||
\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-2}
|
||||
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable,pifont,wrapfig,multirow}
|
||||
|
||||
\usepackage[T1]{fontenc}
|
||||
\usepackage{newtxtext,newtxmath}
|
||||
|
||||
\usepackage{natbib}
|
||||
\usepackage[extra]{tipa}
|
||||
\bibliographystyle{achemso}
|
||||
\AtBeginDocument{\nocite{achemso-control}}
|
||||
|
||||
\usepackage{hyperref}
|
||||
\hypersetup{
|
||||
colorlinks=true,
|
||||
linkcolor=blue,
|
||||
filecolor=blue,
|
||||
urlcolor=blue,
|
||||
citecolor=blue
|
||||
}
|
||||
\usepackage[
|
||||
colorlinks=true,
|
||||
citecolor=blue,
|
||||
breaklinks=true
|
||||
]{hyperref}
|
||||
\urlstyle{same}
|
||||
|
||||
\newcommand{\alert}[1]{\textcolor{red}{#1}}
|
||||
@ -31,14 +26,6 @@
|
||||
\newcommand{\cmark}{\color{green}{\text{\ding{51}}}}
|
||||
\newcommand{\xmark}{\color{red}{\text{\ding{55}}}}
|
||||
|
||||
\usepackage{hyperref}
|
||||
\hypersetup{
|
||||
colorlinks=true,
|
||||
linkcolor=blue,
|
||||
filecolor=blue,
|
||||
urlcolor=blue,
|
||||
citecolor=blue
|
||||
}
|
||||
\newcommand{\mc}{\multicolumn}
|
||||
\newcommand{\mr}{\multirow}
|
||||
\newcommand{\ie}{\textit{i.e.}}
|
||||
@ -158,7 +145,7 @@ The typical error range or estimate for single excitations is also provided as a
|
||||
%**************
|
||||
Before detailing some key past and present contributions towards the obtention of highly accurate excitation energies, we start by giving a historical overview of the various excited-state \textit{ab initio} methods that have emerged in the last fifty years.
|
||||
Interestingly, for pretty much every single method, the theory was derived much earlier than their actual implementation in electronic structure software packages (same applies to the analytic gradients when available).
|
||||
Here, we only mention methods that, we think, ended up becoming mainstream.
|
||||
%Here, we only mention methods that, we think, ended up becoming mainstream.
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%
|
||||
%%% POPLE'S GROUP %%%
|
||||
@ -178,7 +165,7 @@ Although it took more than ten years to obtain analytic nuclear gradients, \cite
|
||||
Nonetheless, it is common knowledge that CASPT2 has the strong tendency of underestimating vertical excitation energies in organic molecules.
|
||||
Driven by Angeli and Malrieu, \cite{Ang01} the creation of the second-order $n$-electron valence state perturbation theory (NEVPT2) method several years later was able to cure some of the main theoretical deficiencies of CASPT2.
|
||||
For example, NEVPT2 is known to be intruder state free and size consistent.
|
||||
The limited applicability of these so-called multiconfigurational methods is mainly due to the necessity of defining an active space based on the desired transition(s), as well as their factorial computational growth with the number of active electrons and orbitals.
|
||||
The limited applicability of these so-called multiconfigurational methods is mainly due to the necessity of carefully defining an active space based on the desired transition(s), as well as their factorial computational growth with the number of active electrons and orbitals.
|
||||
With a typical minimal valence active space tailored for the desired transitions, the usual error in CASPT2 or NEVPT2 calculations is $0.1$--$0.2$ eV.
|
||||
|
||||
%%%%%%%%%%%%%
|
||||
@ -214,7 +201,7 @@ It is also important to mention the recent rejuvenation of the second- and third
|
||||
This renaissance was certainly initiated by the enormous amount of work invested by Dreuw's group in order to provide a fast and efficient implementation of these methods, \cite{Dre15} including the analytical gradients, \cite{Reh19} as well as other interesting variants.
|
||||
These Green's function one-electron propagator techniques represent interesting alternatives thanks to their reduced scaling compared to their CC equivalents.
|
||||
In that regard, ADC(2) is particularly attractive with an error generally around $0.1$--$0.2$ eV.
|
||||
However, we have recently observed that ADC(3) generally overcorrects the ADC(2) excitation energies. \cite{Loo18a,Loo20}
|
||||
However, we have recently observed that ADC(3) generally overcorrects the ADC(2) excitation energies \cite{Loo18a,Loo20} (see also Ref.~\onlinecite{Tro02})
|
||||
|
||||
%%%%%%%%%%%%%%
|
||||
%%% BSE@GW %%%
|
||||
|
||||
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Reference in New Issue
Block a user