论文标题
产生参考总和的方法
Methods to generate the reference total and Pauli kinetic potentials
论文作者
论文摘要
我们得出了一种新方法，该方法允许在真实空间表示中计算原子和分子的完整和Pauli参考动力学。这是通过将优化有效势（OEP）方法应用于{} kohn-sham非相互作用动能表达来完成的。此外，我们还基于共同的能量分母近似来得出一个简化的OEP变体，事实证明，它比原始的OEP可以产生更稳定，更健壮的结果。此外，我们还证明，在解决方面，我们的方法正式等同于常用的Bartolotti-Acharya公式。
We have derived a new method which allows to compute the full and the Pauli reference kinetic potentials for atoms and molecules in a real space representation. This is done by applying the optimized effective potential (OEP) method to {the} Kohn-Sham non-interacting kinetic energy expression. Additionally, we have also derived a simplified OEP variant based on the common energy denominator approximation which has proven to give much more stable and robust results than the original OEP one. Moreover, we have also proved that at the solution point our approach is formally equivalent to the commonly used Bartolotti-Acharya formula.
