[Colloquium] Seminar: Determining atomistic configurations -- experimentally-informed first principles computation
Ninfa Mayorga
ninfa at ci.uchicago.edu
Mon Sep 23 15:33:07 CDT 2013
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.
This talk will be broadcast to the University of Chicago, Searle 240A, 5735 S. Ellis Ave. You may join the broadcast from your location by using Adobe Connect.
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