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Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
This paper aims to analyze the generalization power of deep neural networks (DNNs) from the perspective of interactions. Unlike previous analysis of a DNN's generalization power in a highdimensional feature space, we find that the…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…
Exponential families are statistical models which are the workhorses in statistics, information theory, and machine learning among others. An exponential family can either be normalized subtractively by its cumulant or free energy function…
The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about…
We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for $N$ dimensional data by embedding paths…
The work presents a proof of convergence of the density of energy levels to a Gaussian distribution for a wide class of quadratic forms of Fermi operators. This general result applies also to quadratic operators with disorder, e.g.,…
Density functional theory (DFT) is one of the primary approaches to get a solution to the many-body Schrodinger equation. The essential part of the DFT theory is the exchange-correlation (XC) functional, which can not be obtained in…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
The fluctuation-dissipation relation (FDR), a fundamental result of equilibrium statistical physics, ceases to be valid when a system is taken out of the equilibrium. A generalization of FDR has been theoretically proposed for…
Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…
In previous work, the first author, Ghioca, and the third author introduced a broad dynamical framework giving rise to many classical sequences from number theory and algebraic combinatorics. Specifically, these are sequences of the form…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
We consider the (smoothed) average correlation between the density of energy levels of a disordered system, in which the Hamiltonian is equal to the sum of a deterministic H0 and of a random potential $\varphi$. Remarkably, this correlation…
Dual feasible functions (DFFs) have been used to provide bounds for standard packing problems and valid inequalities for integer optimization problems. In this paper, the connection between general DFFs and a particular family of…
We consider two parametrized random digraph families, namely, proportional-edge and central similarity proximity catch digraphs (PCDs) and compare the performance of these two PCD families in testing spatial point patterns. These PCD…
Classically, the projective duality between joins of varieties and the intersections of varieties only holds in good cases. In this paper, we show that categorically, the duality between joins and intersections holds in the framework of…
We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the…
The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show…