md2011-01-note 3

md2011-01-note 3 - S A M Notes I Even within atomistic...

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Unformatted text preview: S A M Notes I Even within atomistic simulations, there are methods which operate in different domains (time scales and system sizes). I On one hand, most accurate methods (derived from quantum mechanics) are used to model the smallest constituents of the system. I These methods are computationally expensive and hence limited to small systems (static calculations with tens or hundreds of atoms). I Because of the system sizes, drawing conclusions valid for macroscopic systems is difficult, and finite size effects have to be always considered. I On the other hand, if average properties of large systems are of interest, the particles can be described only with a few most crucial properties, and hope that the quantities of interest will be properly described (e.g., kinetic Monte Carlo method). Notes I However, also methods in between the two extremes exist. I Typically, the best description of a given system is obtained by using methods of all scales together....
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This note was uploaded on 02/14/2012 for the course CSE 6590 taught by Professor Kotakoski during the Winter '12 term at York University.

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md2011-01-note 3 - S A M Notes I Even within atomistic...

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