相关论文: Density functional theory for self-bound systems

We derive and analyze a hierarchy of approximations to the strongly correlated limit of the Hohenberg-Kohn functional. These "density representability approximations" are obtained by first noting that in the strongly correlated limit,…

A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

Recent work has established Moreau-Yosida regularization as a mathematical tool to achieve rigorous functional differentiability in density-functional theory. In this article, we extend this tool to paramagnetic current-density-functional…

We argue in favour of developing a comprehensive dynamical theory for rationalizing, predicting, designing, and machine learning nonequilibrium phenomena that occur in soft matter. To give guidance for navigating the theoretical and…

The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions witha Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown toconverge to the correct ground-state density.

An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…

We present an \textit{ab initio} theory for superconductors, based on a unique mapping between the statistical density operator at equilibrium, on the one hand, and the corresponding one-body reduced density matrix $\gamma$ and the…

An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…

We extend the Runge-Gross theorem for a very general class of Markovian and non-Markovian open quantum systems under weak assumptions about the nature of the bath and its coupling to the system. We show that for Kohn-Sham (KS)…

The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.

Mesoscopic theory for soft-matter systems that combines density functional and statistical field theory is derived from the microscopic theory by a systematic coarse-graining procedure. Within the framework of this theory we obtain the…

This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…

Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…

Density-functional theory requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role. A peculiar…

In this paper we investigate the (Kohn-Sham) density-to-potential map in the case of spinless fermions in one spatial dimension, whose existence has been rigorously established by the first author in [arXiv:2504.05501 (2025)]. Here, we…

We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

This article is concerned with the mathematical analysis of the perturbation method for extended Kohn-Sham models, in which fractional occupation numbers are allowed. All our results are established in the framework of the reduced…

A theory of freezing of a dense hard sphere gas is presented. Starting from a revised Enskog theory, hydrodynamic equations that account for non-local variations in the density but local variations in the flow field are derived using a…