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One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…

Quantum Physics · Physics 2010-09-28 Norbert Schuch , Frank Verstraete

It is shown that loop divergences emerging in the Green functions in quantum field theory originate from correspondence of the Green functions to {\em unmeasurable} (and hence unphysical) quantities. This is because no physical quantity can…

High Energy Physics - Theory · Physics 2013-05-08 M. V. Altaisky

We present new sets of fragmentation functions for protons and inclusive charged hadrons obtained in combined NLO QCD analyses of single-inclusive hadron production in electron-positron annihilation, proton-proton collisions, and…

High Energy Physics - Phenomenology · Physics 2008-11-26 Daniel de Florian , Rodolfo Sassot , Marco Stratmann

We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density…

Soft Condensed Matter · Physics 2009-11-10 J. Dzubiella , C. N. Likos

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…

Statistical Mechanics · Physics 2015-07-08 Adam P. Hughes , Uwe Thiele , Andrew J. Archer

Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…

Disordered Systems and Neural Networks · Physics 2020-09-23 M. Michael Denner , Mark H. Fischer , Titus Neupert

We discuss various infinite-dimensional configuration spaces that carry measures quasiinvariant under compactly-supported diffeomorphisms of a manifold M corresponding to a physical space. Such measures allow the construction of unitary…

Mathematical Physics · Physics 2009-11-10 Gerald A. Goldin , Ugo Moschella , Takao Sakuraba

A summary of measurements of the fragmentation of charm quarks into a specific hadron is given. Measurements performed in photoproduction and deep inelastic scattering in $e^{\pm}p$, $pp$ and $e^+e^-$ collisions are compared, using…

High Energy Physics - Experiment · Physics 2016-07-22 Mykhailo Lisovyi , Andrii Verbytskyi , Oleksandr Zenaiev

Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…

We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we…

Chemical Physics · Physics 2018-02-14 Erik I. Tellgren , Andre Laestadius , Trygve Helgaker , Simen Kvaal , Andrew M. Teale

Cut-and-project from a symmetric structure in a higher-dimensional space is a standard method for describing the structure of a large class of quasicrystals. By means of a novel localization procedure, we now show how local physical…

Materials Science · Physics 2026-03-17 Gavin N. Nop , Jonathan D. H. Smith , Thomas Koschny , Durga Paudyal

This work is an analytical and numerical study of the composition of several fractals into one and of the relation between the composite dimension and the dimensions of the component fractals. In the case of composition of standard IFS with…

Metric Geometry · Mathematics 2020-10-20 Yann Lanoiselee , Laurent Nivanen , Aziz El Kaabouchi , Qiuping A. Wang

We develop the basic building blocks of a frequency domain framework for drawing statistical inferences on the second-order structure of a stationary sequence of functional data. The key element in such a context is the spectral density…

Statistics Theory · Mathematics 2013-05-10 Victor M. Panaretos , Shahin Tavakoli

Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…

Chemical Physics · Physics 2020-11-17 Masashi Tsubaki , Teruyasu Mizoguchi

A new definition of a fractional derivative has recently been developed, making use of a fractional Dirac delta function as its integral kernel. This derivative allows for the definition of a distributional fractional derivative, and as…

Classical Analysis and ODEs · Mathematics 2018-05-16 Evan Camrud

I explain the current status of parton-distribution-function (PDF) studies and future experimental prospects on their determinations. First, unpolarized PDFs of the nucleon are introduced as a field of precision QCD physics including…

High Energy Physics - Phenomenology · Physics 2018-09-17 S. Kumano

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Chemical Physics · Physics 2022-04-18 Daniel Gibney , Jan-Niklas Boyn , David A. Mazziotti

A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…

Statistical Mechanics · Physics 2023-12-29 Ahmad Yousefi , Ariel Caticha

We define the notion of an invariant function on a cluster ensemble with respect to an action of the cluster modular group on its associated function fields. We realize many examples of previously studied functions as elements of this type…

Commutative Algebra · Mathematics 2024-01-08 Dani Kaufman

Digital Transforms have important applications on subjects such as channel coding, cryptography and digital signal processing. In this paper, two Fourier Transforms are considered, the discrete time Fourier transform (DTFT) and the finite…

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