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<!DOCTYPE html>
<html>
<head>
<meta charset='utf-8' />
<meta http-equiv="X-UA-Compatible" content="chrome=1" />
<meta name="description" content="APES-Soft : The Advanced Potential Energy Surfaces Software Project" />
<link rel="stylesheet" type="text/css" media="screen" href="stylesheets/stylesheet.css">
<title>APES-Soft</title>
</head>
<body>
<!-- HEADER -->
<div id="header_wrap" class="outer">
<header class="inner">
<a id="forkme_banner" href="https://github.com/apes-soft">View on GitHub</a>
<h1 id="project_title">APES-Soft</h1>
<h2 id="project_tagline">The Advanced Potential Energy Surfaces Software Project</h2>
</header>
</div>
<!-- MAIN CONTENT -->
<div id="main_content_wrap" class="outer">
<section id="main_content" class="inner">
<p>This is an
NSF/<a href="http://gow.epsrc.ac.uk/NGBOViewGrant.aspx?GrantRef=EP/K040138/1">EPSRC</a>
funded collaboration that will develop and deploy robust and
sustainable software for advanced potential energy
surfaces. The greater accuracy introduced by improvements in
the new generation of potential energy surfaces opens up
several challenges in their implementation as algorithms and
software on current and emergent hardware platforms. This in
turn limits their wide adoption by the computational chemistry
community. The research team is overcoming these obstacles via
multiple but integrated directions to: </p>
<ol>
<li> Optimally implement advanced potential energy surfaces across
multi-core and GPU enabled systems,</li>
<li> Develop a hierarchy of advanced polarizable models that alter
the trade-off between accuracy and computational speed,</li>
<li> Create new multiple time stepping methods;</li>
<li> Write a Quantum Mechanics/Molecular Mechanics (QM/MM )
application programming interface (API) that fully supports mutual
polarization,</li>
<li> Adopt software best practices to ensure growth of a
self-sustaining community and </li>
<li> Provide exemplar calculations with the new software in several
emerging application areas.</li>
</ol>
</section>
</div>
<!-- FOOTER -->
<div id="footer_wrap" class="outer">
<footer class="inner">
<p>Published with <a href="http://pages.github.com">GitHub Pages</a></p>
</footer>
</div>
</body>
</html>