Related papers: Number density interpretation of dihadron fragment…

Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…

We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…

Gleason's theorem asserts the equivalence of von Neumann's density operator formalism of quantum mechanics and frame functions, which are functions on the pure states that sum to 1 on any orthonormal basis of Hilbert space of dimension at…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

We present a model for dihadron fragmentation functions, describing the fragmentation of a quark into two unpolarized hadrons. We tune the parameters of our model to the output of the PYTHIA event generator for two-hadron semi-inclusive…

I present a preliminary determination of the Fragmentation Functions (FFs) of unidentified charged hadrons at next-to-leading order in quantum chromodynamics. The analysis is based on hadron production cross section data in single-inclusive…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

The Discrete Fourier Transform (DFT) is central to the analysis of uniformly sampled signals, yet many practical applications involve non-uniform sampling, requiring the Non-Uniform Discrete Fourier Transform (NUDFT). While quantum…

Dihadron Fragmentation Functions (DFF) provide a vast amount of information on the intricate details of the parton hadronization process. Moreover, they provide a unique access to the "clean" extraction of nucleon transversity parton…

I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

New fragmentation functions (FFs) are extracted from a NLO QCD fit to the preliminary COMPASS data on pion and kaon multiplicities. It is shown that the new kaon FFs are very different from those of De Florian at al. (DSS) and Hirai et al.…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

The NJL-jet model provides a framework for calculating fragmentation functions without the introduction of ad hoc parameters. We develop the NJL-jet model to investigate dihadron fragmentation functions (DFFs) of the form $D^{h_1…

Using methods of effective field theory, a systematic analysis of the fragmentation functions D_{a/H}(x,m_Q) of a hadron H containing a heavy quark Q is performed (with a=Q,Q_bar,q,q_bar,g). By integrating out pair production of virtual and…

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…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…

The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…