| Abstract |
Nanoscale materials have marginal size features due to the high density
of surfaces and interfaces, which leads to rich regimes of physical, mechanical, and chemical characteristics that exhibits aspects of both
discrete and continuous systems. To understand the properties of nanoscale materials, it is vital to predict their atomic and electronic
structure. This task is complicated by the fact that nanoscale materials lack statistical homogeneity, and therefore unusually large material
volumes must be considered for atomic structure modeling, which makes it difficult to adopt the computational methods that are currently used to
model the atomic structure of materials out of the nanoscale regime. This complexity is compounded by the fact that atomic interactions in
oxide materials are of long-range nature. This talk will summarize initial effort to develop a quasicontinuum approach to predict the atomic
structure of nanoscale oxides and give preliminary results on testing the method for hematite crystals.
An approach to coupling the quasicontinuum method with the Self-Consistent Charge Tight Binding models of electronic structure of
materials will also be discussed.
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