The computational implementation of orbital functionals has become one of the great modern challenges for density-functional theory (DFT). In static cases, the exact procedure of implementing orbital functionals is the so-called optimized effective potential method (OEP). In situations involving temporal variations, in the context of the time-dependent density-functional theory (TDDFT), TDOEP becomes the correct approach. However, both OEP and TDOEP are known by their severe computational costs, and for this reason they are used in a very restricted set of situations. Therefore, the development of approximations is important. In this work, using one-dimensional model systems, we investigate strategies for the implementation of time-dependent orbital functionals, in order to circumvent or avoid the use of TDOEP. We have found that a local scaling approximation to the TDOEP yields encouraging results aiming the numerical implementation of orbital functionals within the TDDFT context.

中文翻译：

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轨道泛函在瞬态密度泛函理论背景下的实现

轨道泛函的计算实现已成为密度泛函理论 (DFT) 的重大现代挑战之一。在静态情况下，实现轨道泛函的确切过程是所谓的优化有效势方法（OEP）。在涉及时间变化的情况下，在瞬态密度泛函理论 (TDDFT) 的背景下，TDOEP 成为正确的方法。然而，OEP 和 TDOEP 都以其严重的计算成本而著称，因此它们被用于非常有限的一组情况。因此，近似的发展很重要。在这项工作中，我们使用一维模型系统研究了时间相关轨道泛函的实现策略，以规避或避免使用 TDOEP。