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The Kullback--Leibler divergence together with exponential families establishes the foundation of information geometry and is widely generalized. Among the generalization, we focus on the $(h,\tau)$-divergence and $(h,\tau)$-exponential…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
In the presence of the gravitational field, the energy density of matter no longer coincides with its mass density. A discrepancy exists, of course, also between the associated power spectra. Within the $\Lambda$CDM model, we derive a…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
Expressions for (EPI Shannon type) Divergence-Power Inequalities (DPI) in two cases (time-discrete and band-limited time-continuous) of stationary random processes are given. The new expressions connect the divergence rate of the sum of…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
It was recently shown that the power spectrum in redshift space can be written as a sum of cross-power spectra between number weighted velocity moments. We investigate the properties of these power spectra for simulated galaxies and dark…
Force fields are usually formulated directly in nuclear configuration space, whereas density functional theory is naturally formulated in terms of external potentials, densities, and variational duality. We show that exact force fields are…
In this article we obtain a fundamental measure functional for the model of aligned hard hexagons in the plane. Our aim is not just to provide a functional for a new, admittedly academic, model, but to investigate the structure of…
Operationally, index functions of variable Hilbert scales can be viewed as generators for families of spaces and norms. Using a one parameter family of index functions based on the dilations of a given index function, a new class of scales…
In a multiple testing problem where one is willing to tolerate a few false rejections, procedure controlling the familywise error rate (FWER) can potentially be improved in terms of its ability to detect false null hypotheses by…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
By combining the upper and lower bounds to the free energy as given by the Gibbs inequality for two systems with the same intermolecular interactions but with external fields differing from each other only in a finite region of space Gamma,…
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…
We make progress towards an analytical understanding of the regime of validity of perturbation theory for large scale structures and the nature of some non-perturbative corrections. We restrict ourselves to 1D gravitational collapse, for…
Recent work has generalized the Furstenberg correspondence between sets of integers and dynamical systems to versions which involve sequences of finite graphs or sequences of $L^\infty$ functions. We give a unified version of the theorem…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. In this Part~II of a…
Hausdorff dimensions of level sets of generic continuous functions defined on fractals can give information about the "thickness/narrow cross-sections'' of a "network" corresponding to a fractal set, $F$. This lead to the definition of the…