diff --git a/theory/presentation/figures/cuhf_mix.pdf b/theory/presentation/figures/cuhf_mix.pdf new file mode 100644 index 0000000..6c41b18 Binary files /dev/null and b/theory/presentation/figures/cuhf_mix.pdf differ diff --git a/theory/presentation/figures/h3_cis copy 2.png b/theory/presentation/figures/h3_cis copy 2.png new file mode 100644 index 0000000..d55ccf2 Binary files /dev/null and b/theory/presentation/figures/h3_cis copy 2.png differ diff --git a/theory/presentation/figures/h3_cis.pdf b/theory/presentation/figures/h3_cis.pdf new file mode 100644 index 0000000..9c889f7 Binary files /dev/null and b/theory/presentation/figures/h3_cis.pdf differ diff --git a/theory/presentation/figures/h3_cis.png b/theory/presentation/figures/h3_cis.png index d55ccf2..9731ded 100644 Binary files a/theory/presentation/figures/h3_cis.png and b/theory/presentation/figures/h3_cis.png differ diff --git a/theory/presentation/figures/h3_cis_copy.png b/theory/presentation/figures/h3_cis_copy.png new file mode 100644 index 0000000..d55ccf2 Binary files /dev/null and b/theory/presentation/figures/h3_cis_copy.png differ diff --git a/theory/presentation/figures/h3_cuhf.pdf b/theory/presentation/figures/h3_cuhf.pdf new file mode 100644 index 0000000..2f11cfc Binary files /dev/null and b/theory/presentation/figures/h3_cuhf.pdf differ diff --git a/theory/presentation/figures/h3_uhf_sto-3g.pdf b/theory/presentation/figures/h3_uhf_sto-3g.pdf new file mode 100644 index 0000000..8e03f5e Binary files /dev/null and b/theory/presentation/figures/h3_uhf_sto-3g.pdf differ diff --git a/theory/presentation/figures/rhf.pdf b/theory/presentation/figures/rhf.pdf new file mode 100644 index 0000000..de393e2 Binary files /dev/null and b/theory/presentation/figures/rhf.pdf differ diff --git a/theory/presentation/figures/uhf.pdf b/theory/presentation/figures/uhf.pdf new file mode 100644 index 0000000..1ab87e4 Binary files /dev/null and b/theory/presentation/figures/uhf.pdf differ diff --git a/theory/presentation/presentation.synctex(busy) b/theory/presentation/presentation.synctex(busy) deleted file mode 100644 index e69de29..0000000 diff --git a/theory/presentation/presentation.tex b/theory/presentation/presentation.tex index 3fa0fbf..5187912 100644 --- a/theory/presentation/presentation.tex +++ b/theory/presentation/presentation.tex @@ -48,66 +48,74 @@ % I guess you always want a titleframe \titleframe -% Have this if you'd like a frame containing the -% table of content -\begin{frame}{Overview} - \tableofcontents[hideallsubsections] -\end{frame} - % Start of the first section \section{Introduction} \begin{frame} \frametitle{The Hartree-Fock approximation} +The Schrödinger equation \begin{equation} \hat{H}\Psi = E\Psi \end{equation} +The Roothaan-Hall equation +\begin{equation} + \mathbf{FC} = \epsilon \mathbf{SC} +\end{equation} +One constraint $\Longrightarrow$ energy minimum \begin{equation} - \hat{f} = \hat{h}(1) + \sum_j^N\hat{J}_j - \hat{K}_j - \end{equation} - \begin{equation} - \langle \psi + \delta\psi | \hat{H} | \psi + \delta\psi \rangle = E + \delta E^* + \delta E + \delta E^2 + \langle \psi + \delta\psi | \hat{H} | \psi + \delta\psi \rangle = E + \delta E^* + \delta E + \delta E^2 = E \end{equation} + \end{frame} \begin{frame} - \frametitle{Löwdin's symmetry dilema} + \frametitle{Restricted Hartree-Fock} \begin{itemize} - \item Restricted Hartree-Fock - \begin{itemize} - \item Higher energy - \item Symmetry intact - \end{itemize} - \item Unrestricted Hartree-Fock - \begin{itemize} - \item Lower energy - \item Spin quantum numbers lost - \end{itemize} + \item Electrons forced into pairs + \item Higher energy + \item Symmetry intact \end{itemize} + \begin{minipage}[b]{0.6\linewidth} + \includegraphics[width=\linewidth]{./figures/rhf.pdf} + \end{minipage} \end{frame} +\begin{frame} + \frametitle{Unrestricted Hartree-Fock} + \begin{itemize} + \item No electron pairs + \item Lower energy + \item $\langle\hat{S}^2\rangle$ lost as quantum number + \end{itemize} + \begin{minipage}[b]{0.6\linewidth} + \includegraphics[width=\linewidth]{./figures/uhf.pdf} + \end{minipage} + \begin{minipage}[b]{0.35\linewidth} + \begin{equation} + \delta s = \langle \hat{S}^2 \rangle - S_z(S_z + 1) + \end{equation} + \end{minipage} +\end{frame} \begin{frame} - \frametitle{Spin contamination} - \begin{equation} - \langle \hat{S}^2 \rangle = S_z^2 + S_z + q - \sum_{ij}^{pq}S_{ij}^2 - \end{equation} + \frametitle{Löwdin's symmetry dillema} + \begin{itemize} + \item Low energy $\Longrightarrow$ loss of symmetry + \item Keeping symmetry $\Longrightarrow$ high symmetry + \item Do we always lose? + \end{itemize} - \begin{equation} - \delta s = \langle \hat{S}^2 \rangle - S_z(S_z + 1) - \end{equation} - -\begin{figure} - \begin{minipage}[b]{0.45\linewidth} - \includegraphics[width=\linewidth]{./figures/rhf.png} - \end{minipage} - \begin{minipage}[b]{0.45\linewidth} - \includegraphics[width=\linewidth]{./figures/uhf.png} - \end{minipage} -\end{figure} + +\begin{itemize} + \item Can we keep both symmetry and lower energies? + \begin{itemize} + \item ROHF + \item CUHF + \end{itemize} +\end{itemize} \end{frame} @@ -133,14 +141,14 @@ \section{Theory} \begin{frame} \begin{figure} - \includegraphics[width=0.6\linewidth]{./figures/cuhf_mix.png} + \includegraphics[width=0.6\linewidth]{./figures/cuhf_mix.pdf} \end{figure} \end{frame} \begin{frame} - \frametitle{Configuration interaction} + \frametitle{Configuration interaction: CIS} \begin{equation}\label{eq:lincomb} - |\Psi_0\rangle = c_0|\Phi_0\rangle + \sum_{ar}c_{r}^{a}|\Phi_r^a\rangle + \sum_{a