From 7d17cec3065dbb2c36d90f24f286b41985ef6529 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 13 Dec 2019 10:34:56 +0100 Subject: [PATCH] Bib --- Manuscript/srDFT_SC.bib | 62 +++++++++++++++++------------------------ Manuscript/srDFT_SC.tex | 2 +- 2 files changed, 26 insertions(+), 38 deletions(-) diff --git a/Manuscript/srDFT_SC.bib b/Manuscript/srDFT_SC.bib index 920a1f0..fc8d117 100644 --- a/Manuscript/srDFT_SC.bib +++ b/Manuscript/srDFT_SC.bib @@ -1,7 +1,7 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2019-12-13 10:13:42 +0100 +%% Created for Pierre-Francois Loos at 2019-12-13 10:34:29 +0100 %% Saved with string encoding Unicode (UTF-8) @@ -8534,13 +8534,12 @@ @article{BytLaiRuedenJCP05, Author = {Bytautas,Laimutis and Ruedenberg,Klaus}, + Date-Modified = {2019-12-13 10:34:29 +0100}, Doi = {10.1063/1.1869493}, - Eprint = {https://doi.org/10.1063/1.1869493}, - Journal = {The Journal of Chemical Physics}, + Journal = {J. Chem. Phys.}, Number = {15}, Pages = {154110}, Title = {Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine}, - Url = {https://doi.org/10.1063/1.1869493}, Volume = {122}, Year = {2005}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1869493}} @@ -11892,13 +11891,12 @@ @article{FerGinTou-JCP-18, Author = {Fert{\'e},Anthony and Giner,Emmanuel and Toulouse,Julien}, + Date-Modified = {2019-12-13 10:32:50 +0100}, Doi = {10.1063/1.5082638}, - Eprint = {https://doi.org/10.1063/1.5082638}, - Journal = {The Journal of Chemical Physics}, + Journal = {J. Chem. Phys.}, Number = {8}, Pages = {084103}, Title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density}, - Url = {https://doi.org/10.1063/1.5082638}, Volume = {150}, Year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5082638}} @@ -12627,14 +12625,12 @@ @article{LooPraSceTouGin-JCPL-19, Author = {Loos, Pierre-Fran{\c c}ois and Pradines, Barth{\'e}l{\'e}my and Scemama, Anthony and Toulouse, Julien and Giner, Emmanuel}, + Date-Modified = {2019-12-13 10:33:25 +0100}, Doi = {10.1021/acs.jpclett.9b01176}, - Eprint = {https://doi.org/10.1021/acs.jpclett.9b01176}, - Journal = {The Journal of Physical Chemistry Letters}, - Note = {PMID: 31090432}, + Journal = {J. Phys. Chem. Lett.}, Number = {11}, Pages = {2931-2937}, Title = {A Density-Based Basis-Set Correction for Wave Function Theory}, - Url = {https://doi.org/10.1021/acs.jpclett.9b01176}, Volume = {10}, Year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b01176}} @@ -12673,13 +12669,12 @@ @article{GinSceTouLoo-JCP-19, Author = {Giner,Emmanuel and Scemama,Anthony and Toulouse,Julien and Loos,Pierre-Fran{\c c}ois}, + Date-Modified = {2019-12-13 10:33:54 +0100}, Doi = {10.1063/1.5122976}, - Eprint = {https://doi.org/10.1063/1.5122976}, - Journal = {The Journal of Chemical Physics}, + Journal = {J. Chem. Phys.}, Number = {14}, Pages = {144118}, Title = {Chemically accurate excitation energies with small basis sets}, - Url = {https://doi.org/10.1063/1.5122976}, Volume = {151}, Year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5122976}} @@ -12725,13 +12720,12 @@ @article{ShiWer-JCP-10, Author = {Shiozaki,Toru and Werner,Hans-Joachim}, + Date-Modified = {2019-12-13 10:30:35 +0100}, Doi = {10.1063/1.3489000}, - Eprint = {https://doi.org/10.1063/1.3489000}, - Journal = {The Journal of Chemical Physics}, + Journal = {J. Chem. Phys.}, Number = {14}, Pages = {141103}, Title = {Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12}, - Url = {https://doi.org/10.1063/1.348900}, Volume = {133}, Year = {2010}, Bdsk-Url-1 = {https://doi.org/10.1063/1.348900}, @@ -12739,26 +12733,24 @@ @article{GuoSivValNee-JCP-17, Author = {Guo,Yang and Sivalingam,Kantharuban and Valeev,Edward F. and Neese,Frank}, + Date-Modified = {2019-12-13 10:30:13 +0100}, Doi = {10.1063/1.4996560}, - Eprint = {https://doi.org/10.1063/1.4996560}, - Journal = {The Journal of Chemical Physics}, + Journal = {J. Chem. Phys.}, Number = {6}, Pages = {064110}, Title = {Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)}, - Url = {https://doi.org/10.1063/1.4996560}, Volume = {147}, Year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4996560}} @article{TorVal-JCP-09, Author = {Torheyden,Martin and Valeev,Edward F.}, + Date-Modified = {2019-12-13 10:31:19 +0100}, Doi = {10.1063/1.3254836}, - Eprint = {https://doi.org/10.1063/1.3254836}, - Journal = {The Journal of Chemical Physics}, + Journal = {J. Chem. Phys.}, Number = {17}, Pages = {171103}, Title = {Universal perturbative explicitly correlated basis set incompleteness correction}, - Url = {https://doi.org/10.1063/1.3254836}, Volume = {131}, Year = {2009}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3254836}} @@ -12766,9 +12758,10 @@ @article{Ten-CPL-07, Abstract = {We propose a simple F12 geminal correction in multi-reference perturbation theory. An explicitly correlated term is introduced in the external excitations of the first order wave function in an internally contracted manner. By the use of the s- and p-wave cusp conditions, the F12 correction is expressed as the expectation value of a two-body effective operator, which reduces to the MP2-F12/A∗(SP) energy in the single reference limit. The performance of the F12 multi-reference perturbation method is demonstrated for C, CH2, O2, and SiC3.}, Author = {Seiichiro Ten-no}, + Date-Modified = {2019-12-13 10:29:25 +0100}, Doi = {https://doi.org/10.1016/j.cplett.2007.09.006}, Issn = {0009-2614}, - Journal = {Chemical Physics Letters}, + Journal = {Chem. Phys. Lett.}, Number = {1}, Pages = {175 - 179}, Title = {A simple F12 geminal correction in multi-reference perturbation theory}, @@ -12795,13 +12788,12 @@ @article{TorKniWer-JCP-11, Author = {Shiozaki,Toru and Knizia,Gerald and Werner,Hans-Joachim}, + Date-Modified = {2019-12-13 10:30:31 +0100}, Doi = {10.1063/1.3528720}, - Eprint = {https://doi.org/10.1063/1.3528720}, - Journal = {The Journal of Chemical Physics}, + Journal = {J. Chem. Phys.}, Number = {3}, Pages = {034113}, Title = {Explicitly correlated multireference configuration interaction: MRCI-F12}, - Url = {https://doi.org/10.1063/1.3528720}, Volume = {134}, Year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3528720}} @@ -12823,12 +12815,10 @@ @article{HauMaoMukKlo-CPL-12, Abstract = {We present a universally applicable explicit electron correlation (F12) correction and apply it to Mukherjee's multi-reference perturbation theory (Mk-MRPT2). Two different F12 corrections are proposed: one is a universal F12 correction which is added to the conventional orbital correction, which is referred to as Mk-MRPT2+F12. In the second type of F12 correction the individual F12 contributions are added to each matrix element of the effective Hamiltonian. Subsequent diagonalization yields the Mk-MRPT2-F12 correction. Thereby, we achieve for both F12 corrections the accuracy of a quadruple-ζ basis set calculation when a triple-ζ basis set is employed and the F12 correction is added. Both F12 corrections reduce to MP2-F12/1A (fixed) in the single-reference limit.}, Author = {Robin Haunschild and Shuneng Mao and Debashis Mukherjee and Wim Klopper}, - Doi = {https://doi.org/10.1016/j.cplett.2012.02.020}, - Issn = {0009-2614}, - Journal = {Chemical Physics Letters}, + Date-Modified = {2019-12-13 10:32:04 +0100}, + Journal = {Chem. Phys. Lett.}, Pages = {247 - 251}, Title = {A universal explicit electron correlation correction applied to Mukherjee's multi-reference perturbation theory}, - Url = {http://www.sciencedirect.com/science/article/pii/S0009261412002072}, Volume = {531}, Year = {2012}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261412002072}, @@ -12836,26 +12826,24 @@ @article{KonVal-JCP-11, Author = {Kong,Liguo and Valeev,Edward F.}, + Date-Modified = {2019-12-13 10:31:43 +0100}, Doi = {10.1063/1.3664729}, - Eprint = {https://doi.org/10.1063/1.3664729}, - Journal = {The Journal of Chemical Physics}, + Journal = {J. Chem. Phys.}, Number = {21}, Pages = {214105}, Title = {SF-[2]R12: A spin-adapted explicitly correlated method applicable to arbitrary electronic states}, - Url = {https://doi.org/10.1063/1.3664729}, Volume = {135}, Year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3664729}} @article{BooCleAlaTew-JCP-12, Author = {Booth,George H. and Cleland,Deidre and Alavi,Ali and Tew,David P.}, + Date-Modified = {2019-12-13 10:32:27 +0100}, Doi = {10.1063/1.4762445}, - Eprint = {https://doi.org/10.1063/1.4762445}, - Journal = {The Journal of Chemical Physics}, + Journal = {J. Chem. Phys.}, Number = {16}, Pages = {164112}, Title = {An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo}, - Url = {https://doi.org/10.1063/1.4762445}, Volume = {137}, Year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4762445}} diff --git a/Manuscript/srDFT_SC.tex b/Manuscript/srDFT_SC.tex index ad97c5a..2d24e2e 100644 --- a/Manuscript/srDFT_SC.tex +++ b/Manuscript/srDFT_SC.tex @@ -341,7 +341,7 @@ Then, in Sec.~\ref{sec:results}, we apply the method to the calculation of the p \section{Theory} \label{sec:theory} %%%%%%%%%%%%%%%%%%%%%%%% -As the theory behind the present basis-set correction has been exposed in details in Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, we only briefly recall the main equations and concepts needed for this study in Secs.~\ref{sec:basic}, \ref{sec:wee}, and \ref{sec:mur}. More specifically, in Sec.~\ref{sec:basic} we recall the basic mathematical framework of the present theory by introducing the \titou{density functional complementary to a basis set $\Bas$}. Section \ref{sec:wee} introduces the effective non-divergent interaction in the basis set $\Bas$, which leads us to the definition of the effective \textit{local} range-separation parameter in Sec.~\ref{sec:mur}. Then, Sec.~\ref{sec:functional} exposes the new approximate RSDFT-based complementary correlation functionals. The generic form of such functionals is exposed in Sec.~\ref{sec:functional_form}, their properties in the context of the basis-set correction are discussed in Sec.~\ref{sec:functional_prop}, and the specific requirements for strong correlation are discussed in Sec.~\ref{sec:requirements}. Finally, the actual form of the functionals used in this work are introduced in Sec.~\ref{sec:final_def_func}. +As the theory behind the present basis-set correction has been exposed in details in Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18}, we only briefly recall the main equations and concepts needed for this study in Secs.~\ref{sec:basic}, \ref{sec:wee}, and \ref{sec:mur}. More specifically, in Sec.~\ref{sec:basic} we recall the basic mathematical framework of the present theory by introducing the \titou{density functional complementary to a basis set $\Bas$}. Section \ref{sec:wee} introduces the effective non-divergent interaction in the basis set $\Bas$, which leads us to the definition of the effective \textit{local} range-separation parameter in Sec.~\ref{sec:mur}. Then, Sec.~\ref{sec:functional} exposes the new approximate RSDFT-based complementary correlation functionals. The generic form of such functionals is exposed in Sec.~\ref{sec:functional_form}, their properties in the context of the basis-set correction are discussed in Sec.~\ref{sec:functional_prop}, and the specific requirements for strong correlation are discussed in Sec.~\ref{sec:requirements}. Finally, the actual form of the functionals used in this work are introduced in Sec.~\ref{sec:def_func}. \subsection{Basic equations} \label{sec:basic}