Seminar Details:

LANS Informal Seminar
"Optimization problems in atomistic and first principles materials modeling -- a few examples"

DATE: January 18, 2012

TIME: 15:00:00 - 16:00:00
SPEAKER: Maria Chan, Postdoctoral appointee, CNM
LOCATION: Building 240, Conference Center 1404-1405, Argonne National Laboratory

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.


 

Please send questions or suggestions to Krishna: snarayan at mcs.anl.gov.