Nanoscale modeling

MIT simulation tools
This set of simulation tools has been developed to provide students with the fundamentals of computational problem-solving techniques that are used to understand and predict properties of nanoscale systems. Emphasis is placed on how to use simulations effectively, intelligently, and cohesively to predict properties that occur at the nanoscale for real systems. The course is designed to present a broad overview of computational nanoscience and is therefore suitable for both experimental and theoretical researchers. These tools have been updated throughout spring term of 2011. The simulations are run by the tool are: Averages and Error Bars, Molecular Dynamics (Lennard-Jones), Molecular Dynamics (Carbon Nanostructures), Monte Carlo (Hard Sphere), Monte Carlo (Ising Model), Quantum Chemistry (GAMESS), Quantum Chemistry (Quantum Espresso), Density Functional Theory (Siesta), and Quantum Monte Carlo (QWalk).
Purdue University modeling kit for quantum dot devices
Quantum dots
A quantum dot is a portion of matter such as semiconductor whose excitons are confined in all three spatial dimensions having electronic properties intermediate between bulk semiconductors and discrete molecules. Quantum dots are a revolutionizing material where traditional semiconductors fall short. Quantum dots exhibit extraordinary electronic properties allow charge control down to atomic scales and are used in the world's smallest transistor – a quantum dot transistor built of seven atoms.
Quantum dot model
Simulating quantum and atomistic effects for realistic devices is computationally challenging, and thus is often narrowed to unrealistically small structures. Researchers at Modeling Group at Purdue University, US, have modeled real quantum dot devices atom-by-atom at very high precision with the help of supercomputer. With supercomputing and advanced simulation tools Purdue engineers try to model real world nanodevices.
The researchers have reconstructed the optical emission spectrum of an InGaAs quantum dot molecule using NEMO 3D – a semiconductor device simulation tool developed at NASA and Purdue. From the emission spectra and NEMO 3D results, important quantum dot geometry parameters have been identified. NEMO 3D nanoelectronic modeling tool can evaluate structures with more than 50 million atoms through parallelized computation.


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