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Unformatted text preview: University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Limitations of the MD technique Length-scale: The size of the computational cell is limited by the number of atoms that can be included in the simulation, typically 10 4 – 10 7 . This corresponds to the size of the computational cell on the order of tens of nm . Any structural features of interest and spatial correlation lengths in the simulation should be smaller than the size of the computational cell. record MD simulations To make sure that the finite size of the computational cell does not introduce any artifacts into the simulation results, one can perform simulations for systems of different size and compare the predicted properties. University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Limitations of the MD technique Due to the limitations on the size of the MD computational cell, an important aspect of any MD simulation is an adequate description of the “interaction” of atoms in the MD computational cell...
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This note was uploaded on 02/14/2012 for the course MSE 4270 taught by Professor Zhigilei during the Fall '11 term at UVA.
- Fall '11