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The Materials Theory Group at NU is dedicated to the development and application of theoretical tools useful for analysis of real materials. "Real materials" are solids and molecules of interest in technology, commerce, medicine and science; as such they posses surfaces, defects, and microstructure that can be processed to meet performance goals.
Such materials often have important structure on more than one time- and distance-scale; as a result hybrid methods that are optimized for each scale are attractive. The Group works with first principles methods, such as Density Functional Theory (DFT), to discover equilibrium configurations and electronic structures of rather small samples of up to a few hundred atoms. The resulting data are fed into semiclassical methods where time- and temperature-dependent properties involving thousands to millions of atoms can be traced. The interatomic potentials essential to semiclassical simulation are derived from iterative optimization of parameters, using both first principles data and experimental information. Molecular Dynamics (MD), Monte-Carlo sampling (MC), Kinetic Monte Carlo (KMC) process-tracking, and Lattice Monte Carlo (LMC) thermodynamic modeling form the main arsenal of simulation tools. Outputs of simulations, such as a relaxed surface structure with adsorbed molecules, are fed back into DFT algorithms for further predictive modeling.
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APPLIED SURFACE SCIENCE (2022): 151310
semanticscholar(2017)
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