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تسجيل مستخدم جديدA Multiscale Approach to Determination of Thermal Properties and Changes in Free Energy: Application to Reconstruction of Dislocations in Silicon
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We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two empirical interatomic potential functions. We then apply the technique to feed information from an interatomic potential into otherwise inaccessible quantum mechanical tight-binding calculations of the reconstruction of partial dislocations in silicon at finite temperature. With this approach, comprehensive ab initio studies at finite temperature will now be possible.
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