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Modeling and Simulation

Abstract

We use techniques ranging from classical, continuum modeling, to molecular dynamics, to quantum mechanical simulations using the density functional theory and first-principles techniques such as the Hartree-Fock method. We investigate the mechanical properties, electronic structure, transport characteristics and optical properties of nanodevices.

Project Description

Device modeling and simulation are important aspects of our work. These are necessary in making predictions before experiments are done, as well as interpreting the data after experiments. Nanoscale device modeling presents significant challenges. Often, nanostructures include a small enough number of atoms so that they cannot be studied using continuum modeling approaches or methods based on statistical, average properties. At the same time, they contain a large enough number of atoms that makes the exact, first-principles simulation of the entire structure almost impossible due to the computational load. Therefore, a combination of many levels of theory is needed in studying nanostructures. We use techniques ranging from classical, continuum modeling, to molecular dynamics, to quantum mechanical simulations using the density functional theory and first-principles techniques such as the Hartree-Fock method. We investigate the mechanical properties, electronic structure, transport characteristics and optical properties of nanodevices, in close connection to our experimental work described above.

Faculty Supervisor(s)

    Alireza.Nojeh   

Researchers(s)