论文标题
条件概率密度功能理论
Conditional probability density functional theory
论文作者
论文摘要
我们将条件概率（CP）密度功能理论（DFT）作为正式的理论。从本质上讲，CP-DFT通过从一系列独立的Kohn-Sham（KS）DFT计算中找到CP密度来确定系统的基础能量。通过直接计算CP密度，我们绕过了对近似XC能量功能的需求。在这项工作中，我们讨论并得出了CP密度和相应CP-K电位的几个关键特性。整个示例都用于帮助读者了解所提出的各种概念和理论。我们探索合适的CP-DFT近似值，并讨论所选示例的确切条件，局限性和结果。
We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. In essence, CP-DFT determines the ground-state energy of a system by finding the CP density from a series of independent Kohn-Sham (KS) DFT calculations. By directly calculating CP densities, we bypass the need for an approximate XC energy functional. In this work we discuss and derive several key properties of the CP density and corresponding CP-KS potential. Illustrative examples are used throughout to help guide the reader through the various concepts and theory presented. We explore a suitable CP-DFT approximation and discuss exact conditions, limitations, and results for selected examples.
