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LANS Informal Seminar: Maria Chan
January 18, 2012 @ 15:00 CST
Seminar Title: Optimization problems in atomistic and first principles materials modeling — a few examples
Speaker: Maria Chan, Postdoctoral appointee, CNM
Date/Time: 2012-01-18 15:00
Location: Building 240, Conference Center 1404-1405
Description:
Atomistic and first principles computational modeling has become indispensable in the understanding and design of materials. In this field, the optimization of physical properties as a function of atomic configurations is a common problem. Such optimization often requires stochastic and evolutionary approaches, as well as efficient transformations of the configuration -> property maps. In this talk, I will discuss a few examples in which we approach such optimization problems, in applications towards thermoelectric and energy storage materials. Specifically, I will discuss configurational determination in lithium battery materials and optimization of thermal conductivity in SiGe nanowires. Other materials-related problems for which novel algorithmic approaches may be useful will also be discussed.