标题： 通过密度泛函依赖的核将非局部动能密度泛函扩展到孤立系统 显示英文标题

标题： Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel

摘要： 在无轨道密度泛函理论框架下的王-泰特类似非定域动能密度泛函（KEDF），虽然在一些体系统中取得了成功，但当应用于孤立系统时会出现关键的Blanc-Cances不稳定现象[J. Chem. Phys. 122, 214106 (2005)]，此时总能量变得无下限。我们将这种不稳定性归因于使用了定义不明确的平均电荷密度，这导致泛函同时违反了标度定律和泡利能量的正性。通过严格构建依赖于密度泛函的核，我们解决了这些病态问题，同时保持了原始框架的形式精确性。通过系统地对56种元素的单原子系统进行基准测试，我们发现所得的KEDF在保持计算效率的同时，相对于WT KEDF实现了数量级的准确性提升。此外，新的KEDF保留了WT在体金属中的优越准确性，在两种情况下都优于半局域泛函。 显示英文摘要

摘要： The Wang-Teter-like nonlocal kinetic energy density functional (KEDF) in the framework of orbital-free density functional theory, while successful in some bulk systems, exhibits a critical Blanc-Cances instability [J. Chem. Phys. 122, 214106 (2005)] when applied to isolated systems, where the total energy becomes unbounded from below. We trace this instability to the use of an ill-defined average charge density, which causes the functional to simultaneously violate the scaling law and the positivity of the Pauli energy. By rigorously constructing a density-functional-dependent kernel, we resolve these pathologies while preserving the formal exactness of the original framework. By systematically benchmarking single-atom systems of 56 elements, we find the resulting KEDF retains computational efficiency while achieving an order-of-magnitude accuracy enhancement over the WT KEDF. In addition, the new KEDF preserves WT's superior accuracy in bulk metals, outperforming the semilocal functionals in both regimes.