原子输运计算的玻尔对应原理
Bohr's correspondence principle for atomic transport calculations
摘要：
在这项工作中，我们进行了比较经典分子静态（CMS）和量子密度泛函理论（DFT）计算，以获得稀释的\emph{Fe-Cr}合金的扩散系数。根据玻尔的对应原理，我们发现，随着原子胞的大小（原子总数）的增加，量子结果与DFT的经典CMS获得的方法。量子相干性效应在CMS和DFT计算之间的差异中起着至关重要的作用。此外，与环境的热接触破坏了量子相干效应，使经典行为出现。事实上，CMS计算与现有的实验数据吻合良好。我们认为，原子在金属中的扩散过程是一种经典现象。因此，如果能得到可靠的半经验势，用经典方法处理金属中原子的输运问题比密度泛函理论要方便得多。
英文摘要：
In this work we perform a comparison between Classical Molecular Static (CMS) and quantum Density Functional Theory (DFT) calculations in order to obtain the diffusion coefficients for diluted \emph{Fe-Cr} alloys. We show that, in accordance with Bohr's correspondence principle, as the size of the atomic cell (total number of atoms) is increased, quantum results with DFT approach to the classical ones obtained with CMS. Quantum coherence effects play a crucial role in the difference arising between CMS and DFT calculations. Also, thermal contact with the environment destroys quantum coherent effects making the classical behavior to emerge. Indeed, CMS calculations are in good agreement with available experimental data. We claim that, the atomic diffusion process in metals is a classical phenomena. Then, if reliable semi empirical potentials are available, a classical treatment of the atomic transport in metals is much convenient than DFT.
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