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{"name":"APES-Soft","tagline":"The Advanced Potential Energy Surfaces Software Project","body":"This is an [NSF](http://www.nsf.gov/awardsearch/showAward?AWD_ID=1265704)/[EPSRC](http://gow.epsrc.ac.uk/NGBOViewGrant.aspx?GrantRef=EP/K040138/1) 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: \r\n\r\n1. to optimally implement advanced potential energy surfaces across multi-core and GPU enabled systems,\r\n1. to develop a hierarchy of advanced polarizable models that alter the trade-off between accuracy and computational speed,\r\n1. to create new multiple time stepping methods;\r\n1. to write a Quantum Mechanics/Molecular Mechanics (QM/MM ) application programming interface (API) that fully supports mutual polarization,\r\n1. to adopt software best practices to ensure growth of a self-sustaining community and \r\n1. to provide exemplar calculations with the new software in several emerging application areas.\r\n","google":"","note":"Don't delete this file! It's used internally to help with page regeneration."}