复杂磁铁矿建模的有效途径：SCC-DFTB与DFT的对比评价
An efficient way to model complex magnetite: assessment of SCC-DFTB against DFT
摘要：
磁铁矿在生物医学领域具有广阔的应用前景，近年来受到越来越多的关注。理论建模可以在原子尺度上理解基于磁铁矿的纳米材料方面发挥重要作用，以便更深入地了解实验观察。然而，基于密度泛函理论（DFT）的计算对于实际的大模型的磁铁矿纳米颗粒来说太昂贵。经典的力场法计算速度快，但缺乏精确度和对电子效应的描述。因此，迫切需要一种廉价、高效、精度与DFT相当的量子力学模拟方法。在这里，一个计算要求较低的DFT为基础的方法，即自洽的电荷密度泛函紧束缚（SCC-DFTB），采用新提出的Fe-O相互作用的参数来研究磁铁矿块体和低指数（001）表面。我们报告说，经过现场库仑校正的SCC-DFTB提供的结果与DFT+U和混合泛函方法获得的结果在定量上具有可比性。因此，SCC-DFTB是描述磁铁矿的一种有效、可靠的方法。这项评估将促进SCC-DFTB对磁铁矿基纳米结构的计算研究，这些纳米结构在医学应用中越来越受到关注。
英文摘要：
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale for a deeper insight into the experimental observations. However, calculations based on density functional theory (DFT) are too costly for realistically large models of magnetite nanoparticles. Classical force field methods are very fast but lack of precision and of the description of electronic effects. Therefore, a cheap and efficient quantum mechanical simulation method with comparable accuracy than DFT is highly desired. Here, a less computational demanding DFT-based method, i.e. self-consistent charge density functional tight-binding (SCC-DFTB), is adopted to investigate magnetite bulk and low-index (001) surface with newly proposed parameters for Fe-O interactions. We report that SCC-DFTB with on-site Coulomb correction provides results in quantitatively comparable agreement with those obtained by DFT+U and hybrid functional methods. Therefore, SCC-DFTB is valued as an efficient and reliable method for the description magnetite. This assessment will promote SCC-DFTB computational studies on magnetite-based nanostructures that attract increasing attention for medical applications.
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