论文标题
球形密度功能理论
Spherical Density Functional Theory
论文作者
论文摘要
最近，Theophilou（J。Chem.phys {\ bf 149} 074104（2018））表明，一组球体对称的密度决定了分子和固体中的外部潜力。在这里，得出了球形对称的Kohn-Sham样方程。球形密度可以用径向波函数表示。还提出了总能量的表达。
Recently, Theophilou (J. Chem.Phys {\bf 149} 074104 (2018)) showed that a set of spherically symmetric densities determines uniquely the external potential in molecules and solids. Here, spherically symmetric Kohn-Sham-like equations are derived. The spherical densities can be expressed with radial wave functions. Expression for the total energy is also presented.
