基于无轨道密度泛函理论的金属钠板系统能量泛函

Energy Functional of Orbital-Free Density Functional Theory for Sodium Metal Slab

使用OF-DFT计算了金属钠板的基态密度和功函数,并通过大量数值实验,确定了对于金属钠板获得准确基态性质所需的vW动能泛函.结果表明,金属钠板获得准确基态性质所需的vW动能泛函比重为0.4,该动能泛函比重能适用于不同的交换关联势.

The method of using OF-DFT to study the ground-state density and work function of metal sodium plates was explored.Through extensive numerical experiments,it was determined that a vW kinetic energy functional weight of 0.4 is required to obtain accurate ground-state properties for metal sodium plates,and this kinetic energy functional weight is applicable to different exchange-correlation potentials.