Current Issues in modeling and simulation of nanomaterials

Antonio Redondo
Los Alamos National Laboratory
Theoretical Division

We will briefly describe two general modeling and simulation approaches to nanoscale materials that have been specifically designed to describe nanosystems: free energy density functional approaches and effective medium theory methods. Both of these approaches will be discussed in the context of simple examples. We will then argue that most of the computational approaches currently used in simulating nanosystems are derived either from well established atomistic or continuum approached. Thus, one of the most important issues in modeling and simulation of nanomaterials is the development of theoretical techniques whose characteristic lengths are in the nanoscale. We will give two examples of the kinds of general systems that these techniques must be able to tackle.


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