From aec2656ac84153f2304e9d931db8dbb514583a7a Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 7 Apr 2019 15:01:05 +0200 Subject: [PATCH] More refs --- Manuscript/G2-srDFT.bib | 42 ++++++++++++++++------------------------- Manuscript/G2-srDFT.tex | 2 +- 2 files changed, 17 insertions(+), 27 deletions(-) diff --git a/Manuscript/G2-srDFT.bib b/Manuscript/G2-srDFT.bib index af82dfd..73dc07f 100644 --- a/Manuscript/G2-srDFT.bib +++ b/Manuscript/G2-srDFT.bib @@ -1,7 +1,7 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2019-04-07 14:40:55 +0200 +%% Created for Pierre-Francois Loos at 2019-04-07 14:59:34 +0200 %% Saved with string encoding Unicode (UTF-8) @@ -137,18 +137,20 @@ @article{PerRuzTaoStaScuCso-JCP-05, Author = {J. P. Perdew and A. Ruzsinszky and J. Tao and V. N. Staroverov and G. E. Scuseria and G. I. Csonka}, Date-Added = {2019-04-03 22:17:53 +0200}, - Date-Modified = {2019-04-03 22:18:33 +0200}, + Date-Modified = {2019-04-07 14:54:56 +0200}, Journal = {J. Chem. Phys.}, Pages = {062201}, + Title = {Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits}, Volume = {123}, Year = {2005}} @article{PerSch-AIPCP-01, Author = {J. P. Perdew and K. Schmidt}, Date-Added = {2019-04-03 22:17:15 +0200}, - Date-Modified = {2019-04-03 22:17:25 +0200}, + Date-Modified = {2019-04-07 14:54:26 +0200}, Journal = {AIP Conf. Proc.}, Pages = {1}, + Title = {Jacob's ladder of density functional approximations for the exchange-correlation energy}, Volume = {577}, Year = {2001}} @@ -1286,8 +1288,10 @@ @article{Bec-JCP-14, Author = {A. D. Becke}, + Date-Modified = {2019-04-07 14:53:55 +0200}, Journal = {J. Chem. Phys.}, Pages = {18A301}, + Title = {Perspective: Fifty years of density-functional theory in chemical physics}, Volume = {140}, Year = {2014}} @@ -4946,13 +4950,6 @@ Volume = {72}, Year = {2005}} -@article{HalHelJorKloKocOlsWil-CPL-98, - Author = {A. Halkier and T. Helgaker and P. J{\o}rgensen and W. Klopper and H. Koch and J. Olsen and A. K. Wilson}, - Journal = {Chem. Phys. Lett.}, - Pages = {243}, - Volume = {286}, - Year = {1998}} - @article{HalHelJorKloOls-CPL-99, Author = {A. Halkier and T. Helgaker and P. J{\o}rgensen and W. Klopper and J. Olsen}, Journal = {Chem. Phys. Lett.}, @@ -6267,8 +6264,10 @@ @article{KohSha-PR-65, Author = {W. Kohn and L. J. Sham}, + Date-Modified = {2019-04-07 14:53:22 +0200}, Journal = {Phys. Rev.}, Pages = {A1133}, + Title = {Self-Consistent Equations Including Exchange and Correlation Effects}, Volume = {140}, Year = {1965}} @@ -8266,19 +8265,6 @@ Volume = {133}, Year = {2010}} -@article{PazMorGorBac-PRB-06, - Author = {Simone Paziani and Saverio Moroni and Paola Gori-Giorgi and Giovanni B. Bachelet}, - Journal = {Phys. Rev. B}, - Pages = {155111}, - Volume = {73}, - Year = {2006}} - -@article{PazMorGorBac-xxx-xx, - Author = {S. Paziani and S. Moroni and P. Gori-Giorgi and G. B. Bachelet}, - Journal = {in preparation}, - Volume = {{}}, - Year = {2005}} - @article{PeaBenHelToz-JCP-08, Author = {M. J. Peach and P. Benfield and T. Helgaker and D. J. Tozer}, Journal = {J. Chem. Phys.}, @@ -10918,8 +10904,10 @@ @article{TouGorSav-TCA-05, Author = {J. Toulouse and P. Gori-Giorgi and A. Savin}, + Date-Modified = {2019-04-07 14:55:33 +0200}, Journal = {Theor. Chem. Acc.}, Pages = {305}, + Title = {A short-range correlation energy density functional with multi-determinantal reference}, Volume = {114}, Year = {2005}} @@ -12046,8 +12034,9 @@ Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506}, Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.73.032506}} -@article{PazMorGori-PRB-06, +@article{PazMorGorBac-PRB-06, Author = {Paziani, Simone and Moroni, Saverio and Gori-Giorgi, Paola and Bachelet, Giovanni B.}, + Date-Modified = {2019-04-07 14:56:44 +0200}, Doi = {10.1103/PhysRevB.73.155111}, Issue = {15}, Journal = {Phys. Rev. B}, @@ -12141,12 +12130,13 @@ Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506}, Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.73.032506}} -@article{HalHelJorKloKocOls-CPL-98, +@article{HalHelJorKloKocOlsWil-CPL-98, Abstract = {Valence and all-electron correlation energies of Ne, N2, and H2O at fixed experimental geometries are computed at the levels of second-order perturbation theory (MP2) and coupled cluster theory with singles and doubles excitations (CCSD), and singles and doubles excitations with a perturbative triples correction (CCSD(T)). Correlation-consistent polarized valence and core-valence basis sets up to sextuple zeta quality are employed. Guided by basis-set limits established by rij-dependent methods, a number of extrapolation schemes for use with the correlation-consistent basis sets are investigated. Among the schemes considered here, a linear least-squares procedure applied to the quintuple and sextuple zeta results yields the most accurate extrapolations.}, Author = {Asger Halkier and Trygve Helgaker and Poul J{\o}rgensen and Wim Klopper and Henrik Koch and Jeppe Olsen and Angela K. Wilson}, + Date-Modified = {2019-04-07 14:59:22 +0200}, Doi = {https://doi.org/10.1016/S0009-2614(98)00111-0}, Issn = {0009-2614}, - Journal = {Chemical Physics Letters}, + Journal = {Chem. Phys. Lett.}, Number = {3}, Pages = {243 - 252}, Title = {Basis-set convergence in correlated calculations on Ne, N2, and H2O}, diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 63c6e6c..f88e69e 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -480,7 +480,7 @@ where $\be{\UEG}{\sr}(\n{}{},\rsmu{}{})$ is the multi-determinant short-range co %\subsubsection{New PBE functional} %-------------------------------------------- The short-range LDA correlation functional defined in Eq.~\eqref{eq:def_lda_tot} relies on the transferability of the physics of the UEG which is certainly valid for large $\mu$ but is known to over correlate for small $\mu$. -In order to correct such a defect, we propose here a new ECMD functional inspired by the recent functional proposed by some of the present authors \cite{FerGinTou-JCP-18} which interpolates between the usual PBE correlation functional $\e{\PBE}{}(\n{}{},\nabla \n{}{})$ for small $\rsmu{}{}$ and the exact large-$\rsmu{}{}$ behavior, \cite{TouColSav-PRA-04, GoriSav-PRA-06, PazMorGori-PRB-06} yielding +In order to correct such a defect, we propose here a new ECMD functional inspired by the recent functional proposed by some of the present authors \cite{FerGinTou-JCP-18} which interpolates between the usual PBE correlation functional $\e{\PBE}{}(\n{}{},\nabla \n{}{})$ for small $\rsmu{}{}$ and the exact large-$\rsmu{}{}$ behavior, \cite{TouColSav-PRA-04, GoriSav-PRA-06, PazMorGorBac-PRB-06} yielding \begin{subequations} \begin{gather} \label{eq:epsilon_cmdpbe}