Seminar Announcement
Michal Ben-NunUniversity of Illinois at Urbana-Champaign"Cyber-infrastructure Tools for Ab Initio Molecular Dynamics and Simulation Analysis"
Date: Tuesday, June 13, 2006
Abstract:A major field of activity in theoretical chemistry is the determination of reaction mechanisms and the exploration of potential energy surfaces (PESs). There are two aspects to this activity – the electronic structure problem and the question of chemical dynamics on the resulting PESs. Solution of the electronic structure problem is more mature and both commercial and freely-available programs are available. Programs which address the dynamical aspects of the problem are relatively immature and often require expert users. In large part, this has been due to the perceived need for PES fitting which requires expert intervention for a successful outcome. Recent work has focused on ab initio molecular dynamics methods which avoid PES fitting and instead solve the electronic structure problem as dictated by molecular dynamics. These recent advances suggest that we are at a critical juncture where it is possible to bring dynamical methods out of the exclusive domain of experts and into the hands of the larger chemical community, as was done with electronic structure theory over the last two decades. We will describe our efforts to create a freely-available, user-friendly ab initio molecular dynamics code by coupling the ab initio multiple spawning method (AIMS) developed at UIUC with the freely-available GAMESS program developed at ISU. The synthesis of GAMESS and AIMS will occur within an extensible component architecture, allowing connectivity of other electronic structure and/or dynamics programs. Since our goal is to make contributions to the chemical cyber-infrastructure we are attentive to interoperability issues, and these will be discussed during the seminar.
Email: mbennun@spawn.scs.uiuc.edu Speaker's web page: http://mtzweb.scs.uiuc.edu/group/Alumni/MichalBen-Nun.html Research web page: http://mtzweb.scs.uiuc.edu/ Institution web page: http://www.uiuc.edu/ 
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