1. Center for Functional Nanomaterials Seminar

    "Configurational Sampling for Problems in Energy Storage, Photovoltaics, and Force Field Fitting"

    Presented by Maria Chan, Center for Nanoscale Materials, Argonne National Laboratory, Argonne IL USA

    Wednesday, July 22, 2015, 11 am
    CFN, Building 735, 1st floor conference room A

    Hosted by: Deyu Lu

    Center for Functional Nanomaterials Seminar Configurational Sampling for Problems in Energy Storage, Photovoltaics, and Force Field Fitting Maria Chan Center for Nanoscale Materials, Argonne National Laboratory, Argonne IL USA Wednesday, July 22, 2015 11:00 a.m. Bldg. 735, Conf. Rm. A, first floor Abstract Atomistic modeling, whether in conjunction with classical or quantum mechanical Hamiltonians, depends heavily on the determination of actual or probable atomistic structures. A large variety of approaches towards such determination have been developed for global minimum structures as well as equilibrium thermal fluctuations, including Monte Carlo, basin hopping, simulated annealing, molecular dynamics etc. In this talk, we will discuss the determination of atomistic structures outside of thermodynamic ground state or typical thermal situations, including the modeling of nonequilibrium solid-state amorphization and experiment-guided atomistic structure determination. We will also discuss the importance of appropriate configurational sampling for force field development. Biography Maria Chan obtained her BSc in Physics and Applied Mathematics from UCLA and PhD in Physics in MIT. Dr. Chan has been a staff scientist at the Center of Nanoscale Materials, Argonne National Laboratory, since 2012. Dr. Chan's research focuses on the computational prediction of materials properties, using first principles, atomistic, and data mining methods, particularly in applications towards materials relevant to energy technologies, such as photovoltaics, energy storage, and thermoelectrics. Examples include development of methods for high-throughput screening of photovoltaic and photocatalytic materials, prediction of thermal conductivity in nanostructured thermoelectric materials, modeling of point and extended defects in inorganic photovoltaics, and modeling o