The advent of the era of nano-structures has also brought about critical issues regarding the determination of stable structures and the associated properties of such systems.From the theoretical perspective,it requires to consider systems of sizes of up to tens of thousands atoms to obtain a realistic picture of thermodynamically stable nano-structure.This is certainly beyond the scope of DFT-based methods.On the other hand,conventional semi-empirical Hamiltonians,which are capable of treating systems of t...
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