分子晶体的快速精确量子蒙特卡罗模拟
Fast and accurate quantum Monte Carlo for molecular crystals
摘要：
计算机模拟在现代材料科学中起着核心作用。一个给定的计算方法的效用很大程度上取决于它提供的准确性和计算成本之间的平衡。分子晶体是一类具有重要技术意义的材料，即使是最复杂的\emph{ab initio}电子结构理论也难以准确描述。这部分是因为它们通过弱分子间力的平衡结合在一起，但也因为分子晶体的原始晶胞通常比原子固体的原始晶胞大得多。在这里，我们证明了扩散量子蒙特卡罗（DMC）提供了一个令人惊讶的温和的计算成本的分子晶体的不同的一组亚化学的准确性。因此，我们预计DMC可以在理解和预测大量分子晶体的性质方面发挥重要作用，包括由其他高精度方法远远无法达到的相对较大分子构建的分子晶体。
英文摘要：
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of materials of great technological importance which are challenging for even the most sophisticated \emph{ab initio} electronic structure theories to accurately describe. This is partly because they are held together by a balance of weak intermolecular forces but also because the primitive cells of molecular crystals are often substantially larger than those of atomic solids. Here, we demonstrate that diffusion quantum Monte Carlo (DMC) delivers sub-chemical accuracy for a diverse set of molecular crystals at a surprisingly moderate computational cost. As such, we anticipate that DMC can play an important role in understanding and predicting the properties of a large number of molecular crystals, including those built from relatively large molecules which are far beyond reach of other high accuracy methods.
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