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The fluctuation-dissipation relation (FDR) links thermal fluctuations and dissipation at thermal equilibrium through temperature. Extending it beyond equilibrium conditions in pursuit of broadening thermodynamics is often feasible, albeit…
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…
There are many applications that benefit from computing the exact divergence between 2 discrete probability measures, including machine learning. Unfortunately, in the absence of any assumptions on the structure or independencies within…
Usually, density functional models are considered approximations to density functional theory, However, there is no systematic connection between the two, and this can make us doubt about a linkage. This attitude can be further enforced by…
The $\phi$-Assouad dimensions are a family of dimensions which interpolate between the upper box and Assouad dimensions. They are a generalization of the well-studied Assouad spectrum with a more general form of scale sensitivity that is…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed…
The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of…
The functional-renormalization-group aided density-functional theory (FRG-DFT) is applied to the two-dimensional homogeneous electron gas (2DHEG). The correlation energy of the 2DHEG is derived as a function of the Wigner-Seitz radius $…
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…
We introduce two new concepts of convergence of gradient systems $(\mathbf Q, \mathcal E_\varepsilon,\mathcal R_\varepsilon)$ to a limiting gradient system $(\mathbf Q, \mathcal E_0,\mathcal R_0)$. These new concepts are called `EDP…
Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals…
This paper considers derivation of $f$-divergence inequalities via the approach of functional domination. Bounds on an $f$-divergence based on one or several other $f$-divergences are introduced, dealing with pairs of probability measures…
Functional data that are nonnegative and have a constrained integral can be considered as samples of one-dimensional density functions. Such data are ubiquitous. Due to the inherent constraints, densities do not live in a vector space and,…
We analyze a family of non-local integral functionals of convolution-type depending on two small positive parameters $\varepsilon,\delta$: the first rules the length-scale of the non-local interactions and produces a `localization' effect…
The one-dimensional pair contact process with diffusion (PCPD), an interacting particle system with diffusion, pair annihilation, and creation by pairs, has defied a consensus about the universality class that it belongs to. An argument by…
As the development of measuring instruments and computers has accelerated the collection of massive amounts of data, functional data analysis (FDA) has experienced a surge of attention. The FDA methodology treats longitudinal data as a set…
A family $\mathcal{A}$ of sets is said to be \emph{$t$-intersecting} if any two sets in $\mathcal{A}$ have at least $t$ common elements. A central problem in extremal set theory is to determine the size or structure of a largest…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble directly from the computation of its one-particle density \nr…