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Signed-off-by: Nick Papior <nickpapior@gmail.com>
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presentations/01/device.tex

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@@ -64,6 +64,8 @@ \subsection{NEGF Algorithm in TBtrans}
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\end{itemize}
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\incg[]{tbt-algorithm}
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\doicite{Papior \etal: \doi{10.1016/j.cpc.2016.09.022}}
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\end{frame}
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presentations/01/electrodes.tex

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@@ -542,7 +542,9 @@ \subsection{Electrodes}
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\end{tikzpicture}
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}
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\end{center}
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\doicite{Papior \& Brandbyge: \doi{10.11581/DTU:00000025}}
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\end{frame}
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%%% Local Variables:

presentations/01/green.tex

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@@ -141,7 +141,7 @@ \subsection{Rules of integration}
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\begin{block}<3->{Difference between diagonalisation and Green function methods}
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\begin{columns}[t]
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\column{.5\linewidth}
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\column{.4\linewidth}
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\begin{center}
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Diagonalization
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$k$-points, all energy-eigenvalues
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\column{.5\linewidth}
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\column{.4\linewidth}
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\begin{center}
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Green functions
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\Large 2D-sampling
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\end{center}
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$k$-point and $E$-points are both required to be sampled
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$k$ and $E$-points are both required to be sampled
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\end{columns}
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presentations/01/options.tex

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@@ -18,14 +18,13 @@ \subsection{fdf input}
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\emph{easy} input file:
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\begin{verbatim}
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TBT.DOS.Gf true
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TBT.DOS.A false
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TBT.ElectronicTemperature 25. meV
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%block TBT.k
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...
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%endblock
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\end{verbatim}
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\item First encountered option is used (below $25\,\mathrm{meV}$ will be used)
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\item First encountered option is used ($25\,\mathrm{meV}$ will be used)
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\begin{verbatim}
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TBT.ElectronicTemperature 25. meV
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TBT.ElectronicTemperature 50. meV
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\end{tabular}
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\end{block}
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\vskip 1em
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\end{frame}
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presentations/01/se.tex

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@@ -18,19 +18,18 @@ \subsection{The concept}
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\begin{equation*}
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\HH' = \HH + \SE
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\end{equation*}
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\item A wide variety of physical properties
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\item May describe wide variety of physical properties
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\begin{itemize}[<.->]
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\item Semi-infinity
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\item Local defects
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\item Absorbing potentials
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\item \dots
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\end{itemize}
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\item In TranSiesta the self-energies are \emph{only} semi-infinite leads
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\end{itemize}
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\item TranSiesta, self-energies are \emph{only} semi-infinite leads
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\uncover<.->{
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Remember(!) that TBtrans allows custom (additional) self-energies, even for DFT calculations!
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}
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\item ! TBtrans allows custom (additional) self-energies, \emph{even} when calculating
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transport from DFT Hamiltonians
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\end{itemize}
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\end{block}
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presentations/02/reiterate.tex

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@@ -76,7 +76,7 @@ \subsection{Reiterate self-energy requirements}
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\begin{itemize}
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\item<+-> Remember that $\SE_{-/+}$ is a correction to the Hamiltonian (i.e.
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$\HH = \HH + \SE$)
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$\HH' = \HH + \SE$)
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\item \emph{Extremely} important in TranSiesta, electrostatics are long-range!
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\end{itemize}

presentations/03/algorithms.tex

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\end{center}
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\begin{itemize}[<+->]
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\item Analysing all build-in pivoting schemes
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\item Analysing (nearly) all build-in pivoting schemes
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\item Extremely fast
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presentations/03/hartree.tex

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equation via Fourier transforms, i.e. periodic)
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\item Always remember that the self-energy \emph{forces} the boundary conditions,
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i.e. long range potential decay may be forced too short
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i.e. a long range decay-potential may be forced too short
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\end{itemize}
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The electrode Hartree potential are the boundary conditions.
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In TranSiesta this is accomplished by fixing the electrostatic potential at one of the
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electrode planes (the one farthest from the device region).
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electrode planes (the plane farthest from the device region).
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\begin{itemize}
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\item For $N_\idxE=2$ and aligned semi-infinite directions the potential profile can
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easily be approximated by a linear ramp.
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easily be approximated by a linear ramp $V(x) = ax+b$.
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\item For un-aligned semi-infinite directions (or $N_\idxE\neq2$) the potential
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profile cannot easily be approximated.
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\item A much better approach is to provide an \emph{external} potential profile
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guess, i.e. solve the boundary conditions using external Poisson
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solvers\footnote{This may seem like a more daunting task than it is. The guess is
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the Poisson solution \emph{without} charges, only the boundary conditions.}
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solvers\footnote{\uncover<4->{This may seem like a more daunting task than it
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is. The guess is the Poisson solution \emph{without} charges, only the
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boundary conditions.}}
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\end{itemize}
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\end{itemize}

presentations/03/talk.tex

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\input hartree.tex
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\input algorithms.tex
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\input pivoting.tex
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\end{document}

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