Seminar Details:

LANS Informal Seminar
"Algorithmic and computational challenges of very large Reverse Monte Carlo simulations"

DATE: February 16, 2011

TIME: 15:00:00 - 16:00:00
SPEAKER: Karoly Nemeth, Assistant Physicist, APS
LOCATION: Bldg 240 Conference Center 1404-1405, Argonne National Laboratory

Description:
Reverse Monte Carlo (RMC) simulations are widely used to develop models of the atomistic structure of disordered materials from x-ray and neutron scattering data. Since experimental information is collected from different length-scales by various techniques (total scattering, small angle scattering, x-ray absorption fine structure, etc) it is desirable to develop multiscale models that unify all this information into a single very large atomistic model. Traditional RMC is typically limited to short lengthscales of a few tens of angstroems, while multiscale models are aimed to include lengthscales upto one micron. Algorithmic and computational challenges on the way of such an extension of RMC will be discussed in the presentation.


 

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