A unified variational framework for the inverse Kohn-Sham problem
逆Kohn-Sham问题的统一变分框架
Nan Sheng
AI总结 提出逆Kohn-Sham问题的统一变分框架,通过固定密度无相互作用约束搜索和密度-势能对偶性,将Wu-Yang、Zhao-Morrison-Parr和PDE约束等方法统一为优化理论公式,并分析常数歧义、非光滑结构等关键问题。
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逆Kohn-Sham (KS) 问题寻求一个局部有效势,其非相互作用基态重现给定的电子密度。尽管已经发展了许多反演公式和方案,但它们通常以不同的语言表述,包括约化变分优化、罚正则化、基于响应的迭代和PDE约束优化。在这项工作中,我们分两步开发了逆KS理论的统一框架。首先,我们将固定密度非相互作用约束搜索及其密度-势能对偶性确定为逆KS问题的自然变分锚点。在此设置中,KS势作为与密度重现相关的变分对偶对象出现,在正则情况下简化为熟悉的乘子图像。其次,基于此锚点,我们根据KS状态方程和密度重现条件在优化架构中的处理方式对主要反演公式进行分类,其中轨道正交性作为额外的结构约束保留。在此框架内,Wu-Yang公式表现为势空间约化乘子公式,Zhao-Morrison-Parr构造表现为二次罚松弛,而PDE约束方法表现为轨道层面的显式状态约束公式。与主要在实现算法层面比较反演公式不同,本工作开发了一个优化理论公式映射。这一观点确定了加性常数歧义、渐近归一化、非光滑变分结构、度量选择和弱间隙不稳定性如何进入不同的反演架构,并明确说明了主要反演方法之间的联系以及算法设计选择出现的位置。
The inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Although many inversion formulations and schemes have been developed, they are often formulated in disparate languages, including reduced variational optimization, penalty regularization, response-based iteration, and PDE-constrained optimization. In this work, we develop a unified framework for inverse KS theory in two steps. First, we identify the fixed-density noninteracting constrained search and its density-potential duality as the natural variational anchor of the inverse KS problem. In this setting, the KS potential appears as the variational dual object associated with density reproduction, reducing to the familiar multiplier picture in regular regimes. Second, building on this anchor, we classify major inversion formulations according to how the KS state equations and density-reproduction condition are treated within the optimization architecture, with orbital orthonormality retained as an additional structural constraint. Within this framework, the Wu-Yang formulation appears as a potential-space reduced multiplier formulation, the Zhao-Morrison-Parr construction as a quadratic-penalty relaxation, and PDE-constrained approaches as explicit state-constraint formulations at the orbital level. Rather than comparing inversion formulations primarily at the level of implemented algorithms, the present work develops an optimization-theoretic formulation map. This viewpoint identifies where additive-constant ambiguity, asymptotic normalization, nonsmooth variational structure, metric choice, and weak-gap instability enter different inversion architectures, and it makes explicit how major inversion approaches are connected and where algorithmic design choices arise.