From 5b272c5ce70e52eba31d582dac4627e475dd680d Mon Sep 17 00:00:00 2001 From: AntoineMarie2 <65608573+AntoineMarie2@users.noreply.github.com> Date: Mon, 29 Jun 2020 13:47:25 +0200 Subject: [PATCH] Add files via upload --- SlideToulouse/SlideToulouse.bib | 57 +++++++++++---------------------- SlideToulouse/main.tex | 42 ++++++++++-------------- 2 files changed, 36 insertions(+), 63 deletions(-) diff --git a/SlideToulouse/SlideToulouse.bib b/SlideToulouse/SlideToulouse.bib index 21dc5d5..eaea71c 100644 --- a/SlideToulouse/SlideToulouse.bib +++ b/SlideToulouse/SlideToulouse.bib @@ -1,27 +1,18 @@ @article{gill_why_1988, - title = {Why does unrestricted Mo/ller–Plesset perturbation theory converge so slowly for spin‐contaminated wave functions?}, + title = {Why does unrestricted Møller–Plesset perturbation theory converge so slowly for spin‐contaminated wave functions?}, volume = {89}, - issn = {0021-9606}, - url = {https://aip.scitation.org/doi/abs/10.1063/1.455312}, - doi = {10.1063/1.455312}, pages = {7307--7314}, number = {12}, journaltitle = {The Journal of Chemical Physics}, shortjournal = {J. Chem. Phys.}, author = {Gill, Peter M. W. and Pople, John A. and Radom, Leo and Nobes, Ross H.}, - urldate = {2020-06-10}, - date = {1988-12-15}, - note = {Publisher: American Institute of Physics}, - file = {Snapshot:/home/amarie/Zotero/storage/4SDW37YN/1.html:text/html} + date = {1988-12-15} } @article{sergeev_nature_2005, title = {On the nature of the Møller-Plesset critical point}, volume = {123}, - issn = {0021-9606}, - url = {https://aip.scitation.org/doi/10.1063/1.1991854}, - doi = {10.1063/1.1991854}, pages = {064105}, number = {6}, journaltitle = {The Journal of Chemical Physics}, @@ -36,69 +27,59 @@ @article{sergeev_singularities_2006, title = {Singularities of Møller-Plesset energy functions}, volume = {124}, - issn = {0021-9606}, - url = {https://aip.scitation.org/doi/10.1063/1.2173989}, - doi = {10.1063/1.2173989}, pages = {094111}, number = {9}, journaltitle = {The Journal of Chemical Physics}, shortjournal = {J. Chem. Phys.}, author = {Sergeev, Alexey V. and Goodson, David Z.}, - urldate = {2020-06-10}, - date = {2006-03-07}, - note = {Publisher: American Institute of Physics}, - file = {Snapshot:/home/amarie/Zotero/storage/IP28R6TR/1.html:text/html} + date = {2006-03-07} } @article{olsen_divergence_2000, title = {Divergence in Møller–Plesset theory: A simple explanation based on a two-state model}, volume = {112}, - issn = {0021-9606}, - url = {https://aip.scitation.org/doi/10.1063/1.481611}, - doi = {10.1063/1.481611}, shorttitle = {Divergence in Møller–Plesset theory}, pages = {9736--9748}, number = {22}, journaltitle = {The Journal of Chemical Physics}, shortjournal = {J. Chem. Phys.}, author = {Olsen, Jeppe and Jørgensen, Poul and Helgaker, Trygve and Christiansen, Ove}, - urldate = {2020-06-10}, - date = {2000-05-31}, - note = {Publisher: American Institute of Physics}, - file = {Snapshot:/home/amarie/Zotero/storage/NNNBDR3R/1.html:text/html} + date = {2000-05-31} } @article{loos_ground_2009, title = {Ground state of two electrons on a sphere}, volume = {79}, - url = {https://link.aps.org/doi/10.1103/PhysRevA.79.062517}, - doi = {10.1103/PhysRevA.79.062517}, abstract = {We have performed a comprehensive study of the singlet ground state of two electrons on the surface of a sphere of radius R. We have used electronic structure models ranging from restricted and unrestricted Hartree-Fock theories to explicitly correlated treatments, the last of which leads to near-exact wave functions and energies for any value of R. Møller-Plesset energy corrections (up to fifth-order) are also considered, as well as the asymptotic solution in the large-R regime.}, pages = {062517}, number = {6}, journaltitle = {Physical Review A}, shortjournal = {Phys. Rev. A}, author = {Loos, Pierre-François and Gill, Peter M. W.}, - urldate = {2020-06-11}, - date = {2009-06-30}, - note = {Publisher: American Physical Society}, - file = {APS Snapshot:/home/amarie/Zotero/storage/WWCNWCPS/PhysRevA.79.html:text/html;Submitted Version:/home/amarie/Zotero/storage/5DIQ69YK/Loos and Gill - 2009 - Ground state of two electrons on a sphere.pdf:application/pdf} + date = {2009-06-30} } @article{gill_deceptive_1986, - title = {Deceptive convergence in møller-plesset perturbation energies}, + title = {Deceptive convergence in Møller-plesset perturbation energies}, volume = {132}, - issn = {0009-2614}, - url = {http://www.sciencedirect.com/science/article/pii/0009261486806868}, - doi = {10.1016/0009-2614(86)80686-8}, abstract = {Meller-Plesset perturbation calculations ({MPn}) up to fiftieth order, within both the restricted ({RHF}) and unrestricted Hartree-Fock ({UHF}) frameworks, have been used to examine the He2+2 ground-state potential curve. The bond lengths of the equilibrium and transition structures have been optimized at all orders of perturbation theory. It is found that {RMP} n describes the homolytic dissociation better than {UMPn} for all n {\textgreater} 2. This unexpected behaviour may be attributed to spin contamination in the {UHF} wavefunction. The {UMPn} barriers deceptively appear convergent for small n and the results may be indicative of dangers inherent generally in using the {UMP} approach with significantly spin-contaminated wavefunctions.}, pages = {16--22}, number = {1}, journaltitle = {Chemical Physics Letters}, shortjournal = {Chemical Physics Letters}, author = {Gill, Peter M. W. and Radom, Leo}, - urldate = {2020-06-28}, date = {1986-11-28}, - langid = {english}, - file = {ScienceDirect Snapshot:/home/amarie/Zotero/storage/YV2LVWML/0009261486806868.html:text/html;Submitted Version:/home/amarie/Zotero/storage/U8VEPSSU/Gill and Radom - 1986 - Deceptive convergence in møller-plesset perturbati.pdf:application/pdf} + langid = {english} +} + + +@article{stillinger_mollerplesset_2000, + title = {Møller–Plesset convergence issues in computational quantum chemistry}, + volume = {112}, + pages = {9711--9715}, + number = {22}, + journaltitle = {The Journal of Chemical Physics}, + shortjournal = {J. Chem. Phys.}, + author = {Stillinger, Frank H.}, + date = {2000-05-31} } \ No newline at end of file diff --git a/SlideToulouse/main.tex b/SlideToulouse/main.tex index df26726..383c006 100644 --- a/SlideToulouse/main.tex +++ b/SlideToulouse/main.tex @@ -2,8 +2,6 @@ %% General document %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \usepackage{graphicx} -\usepackage{tikz} -\usetikzlibrary{decorations.fractals} \usepackage{mathpazo} \usepackage[english]{babel} \usepackage[T1]{fontenc} @@ -13,11 +11,12 @@ \usepackage{graphicx} \usepackage{physics} \usepackage{multimedia} -\usepackage{subfigure} \usepackage[absolute,overlay]{textpos} \usepackage{ragged2e} \usepackage{amssymb} \usepackage[version=4]{mhchem} +\usepackage[style=verbose,backend=bibtex]{biblatex} +\bibliography{SlideToulouse} @@ -150,16 +149,20 @@ In physics perturbation theory is often a good way to improve the obtained resul \begin{beamerboxesrounded}[scheme=foncé]{} \centering + Full Configuration Interaction gives access to high-order terms of the perturbation series! + \end{beamerboxesrounded} \end{frame} -\begin{frame}{Deceptive or slow convergences} +\begin{frame}{Deceptive or slow convergences\footcite{gill_deceptive_1986}} \begin{figure} \centering - \includegraphics[width=0.5\textwidth]{gill1986.png} + + \includegraphics[width=0.45\textwidth]{gill1986.png} + \caption{\centering Barriers to homolytic fission of \ce{He2^2+} at MPn/STO-3G level ($n = 1$--$20$).} \label{fig:my_label} \end{figure} @@ -167,7 +170,7 @@ Full Configuration Interaction gives access to high-order terms of the perturbat \end{frame} -\begin{frame}{Multi-reference and spin contamination} +\begin{frame}{Multi-reference and spin contamination\footcite{gill_why_1988}} \begin{table} \centering \begin{tabular}{c c c c c c c} @@ -184,7 +187,6 @@ Full Configuration Interaction gives access to high-order terms of the perturbat \label{tab:my_label} \end{table} -\footnotetext{\tiny{Gill et al. Why does unrestricted M{\o}ller-Plesset perturbation theory converge so slowly for spin-contaminated wave functions, \textit{Journal of chemical physics}, 1988}} \end{frame} @@ -193,11 +195,9 @@ Full Configuration Interaction gives access to high-order terms of the perturbat \begin{figure} \centering \includegraphics[width=0.6\textwidth]{The-energy-corrections-for-HF-at-stretched-geometry-in-the-cc-pVDZ-basis.png} - \caption{The energy corrections for HF at stretched geometry in the cc-pVDZ basis.} + \caption{The energy corrections for HF at stretched geometry in the cc-pVDZ basis. \footcite{olsen_divergence_2000}} \label{fig:my_label} \end{figure} - -\footnotetext{\tiny{Olsen et al. Divergence in Møller–Plesset theory: A simple explanation based on a two-state model, \textit{Journal of chemical physics}, 2000}} \end{frame} @@ -316,7 +316,7 @@ The \textcolor{red}{radius of convergence} of the Taylor expansion of a function \end{frame} -\begin{frame}{A two-state model} +\begin{frame}{A two-state model\footcite{olsen_divergence_2000}} \begin{columns} @@ -341,25 +341,21 @@ The \textcolor{red}{radius of convergence} of the Taylor expansion of a function \end{beamerboxesrounded} \vspace{1cm} \end{columns} - -\footnotetext{\tiny{Olsen et al. Divergence in Møller–Plesset theory: A simple explanation based on a two-state model, \textit{Journal of chemical physics}, 2000}} \end{frame} -\begin{frame}{Two-state model} +\begin{frame}{Two-state model\footcite{olsen_divergence_2000}} \begin{figure} \centering \includegraphics[width=0.6\textwidth]{figure-fig14.png} - \caption{\centering The energy corrections for HF at stretched geometry in the aug'-cc-pVDZ basis with the two-state model.\textsuperscript{a}} + \caption{\centering The energy corrections for HF at stretched geometry in the aug'-cc-pVDZ basis with the two-state model.} \label{fig:my_label} \end{figure} - -\footnotetext{\tiny{Olsen et al. Divergence in Møller–Plesset theory: A simple explanation based on a two-state model, \textit{Journal of chemical physics}, 2000}} \end{frame} -\begin{frame}{Existence of a critical point} +\begin{frame}{Existence of a critical point\footcite{stillinger_mollerplesset_2000}} For $\lambda<0$: @@ -367,8 +363,6 @@ For $\lambda<0$: H(\lambda)=\sum\limits_{j=1}^{2n}\left[ \underbrace{-\frac{1}{2}\grad_j^2 - \sum\limits_{k=1}^{N} \frac{Z_k}{|\vb{r}_j-\vb{R}_k|}}_{\text{Independant of }\lambda} + \overbrace{(1-\lambda)V_j^{(scf)}}^{\textcolor{red}{Repulsive}}+\underbrace{\lambda\sum\limits_{j