论文标题
来自凸极小问题的完全自洽的优化有效潜力
Fully self-consistent optimized effective potentials from a convex minimization problem
论文作者
论文摘要
优化的有效潜在方法被提出为凸最小化问题。此公式不需要关于$ V $表述的假设或功能可不同。该公式为完全自洽的计算提供了一个自然框架，即具有非本地电势的Kohn-SHAM系统和具有局部电位的额外系统的Kohn-SHAM系统均已共同优化。该公式也非常适合扩展到密度功能理论的其他口味，例如电流密度的功能理论，除了普通静电电位以外，还有其他电势。
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework for fully self-consistent calculations where both a Kohn--Sham system with a non-local potential and an additional system with a local potential are jointly optimized. The formulation is also well suited for extensions to other flavors of density-functional theory, e.g. current-density functional theory, where there are additional potentials besides the ordinary electrostatic potential.
