Modeling quantum and nanoscale semiconductor electronic devices presents numerous challenges with respect to analogous molecular or bulk material systems. The computation must simultaneously address various combinations of boundary conditions that represent applied voltages and charged interfaces, very low simulation temperatures and Fermi-Dirac statistics, localized regions where quantum effects are important, amidst larger regions where classical physics predominates, and complicated effects such as multivalley physics. This talk will present a variety of approaches we have used to model such devices, including the quantum dot computer aided design (QCAD) program, a finite-element basis approach, as well as Gaussian basis approaches to address multivalley effects.
Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA-0003525.
Richard P. Muller [1,2], Andrew Baczewski , John King Gamble [1,4], Xujiao Gao [1,3], N. Tobias Jacobson , Erik Nielsen , Andrew G. Salinger 
1Center for Computing Research, Sandia National Laboratories, Albuquerque, NM, 87185
2Materials, Physical, and Chemical Sciences, Sandia National Laboratories, Albuquerque, NM, 87185
3Radiation Sciences Center, Sandia National Laboratories, Albuquerque, NM, 87185
4Microsoft Research, Redmond, WA, 98052
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