[Colloquium] Seminar: Determining atomistic configurations -- experimentally-informed first principles computation

[Ninfa Mayorga]

~Reminder

Computation Institute Presentation

Speaker: Maria Chan, Center for Nanoscale Materials, Argonne National Laboratory
Host:  Ian Foster
Date:  September 26, 2013
Time: 12:30 PM - 1:30 PM
Location:  Argonne National Laboratory, TCS Building 240, Room 5172 and broadcast via Adobe Connect

Determining atomistic configurations -- experimentally-informed first principles computation

Abstract: 
Determining atomistic configurations is the first step to atomistic modeling of materials properties and often the goal of experimental characterization. While a myriad of computational tools have been used to determine, from first principles, thermodynamically stable atomistic configurations, quasi-equilibrium configurations are less explored. In addition, the combined usage of experimental and computational data has great potential for accelerating the determination of atomistic configurations. In this talk, I will discuss various techniques that combine first principles computation and experimental information to determine atomistic configurations, in some cases for non-thermodynamic equilibrium situations.  

Information  Lunch will be provided. 

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