main.tex

% Created by Bonita Graham
% Last update: February 2019 By Kestutis Bendinskas

% Authors: 
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% Authors: Add additional packages and new commands here.  
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% Place your title below. Use Title Capitalization.
\title{Pseudopotential (ECP) Development, Roadmap and Requests}

% Add author information below. Communicating author is indicated by an asterisk, the affiliation is shown by superscripted lower case letter if several affiliations need to be noted.
%\author{
%Jane Smith*$^{a}$, John Smith$^{b}$ \\ \medskip \bigskip
%$^{a}$Department of AA, BB University, City, ST (italicized, state is listed as a two-capital letter designation) \\ 
%$^{b}$Department of CC, DD University, City, ST (italicized, state is listed as a two-capital letter designation)\\ %\medskip \bigskip
%https://doi.org/10.33697/ajur.2019.003\\ \medskip \bigskip



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\begin{document}

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% Abstracts are required.
\section*{abstract}
This document is intended to collect the current activities of the pseudopotential (ECP) development effort within the CMS, to collect ideas about what has been done, what is being worked on, pain points and requests for new potentials

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%List Eight to Ten Capitalized Keywords Separated by \ul{Semicolons}; Do Not Use Period at The End

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% Start the main part of the manuscript here.
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\section*{Current Status}
Current ECPs covering developed by NCSU cover the first three rows of the periodic table.  Papers concerning their construction are found \cite{first-ecps, second-ecps, third-row, update} in the literature.  They were constructed to have good transferrability and to be as iso-spectral as possible with all electron correlated calculations.  They are available at www.pseudopotentiallibrary.org.  They also include gaussian style basis sets for use in quantum chemistry style calculations.

There are a number of outstanding issues to address 
\begin{itemize}
    \item Projectors are available for most ECPs for use in Kleinman-Bylander plane wave DFT codes.  These may currently be hard and their transferrability is not guaranteed.
    \item The format for including spin-orbit terms as been defined, but currently there are no ECPs available that use this.
    \item Transferrability data is not readily available outside of papers for the ECPs, furthermore it is difficult to assess trade-offs when trying to look for something like a potential with a lower cutoff or smaller / more amenable basis set.
\end{itemize}


\section*{requests}
such and such is hard.
Please make element x for reason y



\section*{current work}
So and so is doing element x


\include{Fe}


\include{Co}

\end{document}