基于局域密度近似核的孤立系非局部动能密度泛函
Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels
摘要：
尽管有大量的非局部动能密度泛函（KEDFs）可用于大规模计算，但大多数为扩展系统设计的非局部KEDFs不能直接应用于孤立系。在这篇论文中，我们提出了一个广义的计划，通过局域密度近似核来构建非局域KEDFs，并构建了一个家庭的KEDFs的模拟的孤立系的轨道自由密度泛函理论。KEDF的性能已经通过包含Mg、Si和GaAs的几个簇来证明。结果表明，所构造的KEDFs对随机团簇具有较高的数值精度和稳定性，从而使无轨道密度泛函理论更适合于孤立系的实际模拟.
英文摘要：
Despite a large number of nonlocal kinetic energy density functionals (KEDFs) available for large-scale calculations, most of those nonlocal KEDFs designed for the extended systems cannot be directly applied to isolated systems. In this manuscript, we proposed a generalized scheme to construct nonlocal KEDFs via the local density approximation kernels and construct a family of KEDFs for simulations of isolated systems within orbital-free density functional theory. The performance of KEDFs has been demonstrated by several clusters encompassing Mg, Si and GaAs. The results show that our constructed KEDFs can achieve high numerical accuracy and stability for random clusters, therefore, making orbital-free density functional theory accessible for practical simulations of isolated systems.
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