条件概率密度泛函理论
Conditional probability density functional theory
摘要：
我们提出条件概率（CP）密度泛函理论（DFT）作为一个形式上精确的理论。本质上，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态能量。通过直接计算CP密度，我们绕过了对近似XC能量泛函的需要。在这项工作中，我们讨论和推导CP密度和相应的CP-KS势的几个关键性质。说明性的例子是用来帮助引导读者通过各种概念和理论提出。我们探讨了一个合适的CP-DFT近似，并讨论了精确的条件，限制和选定的例子的结果。
英文摘要：
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.
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