Related papers: Mathematical Elements of Density Functional Theory
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…
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…
Experimental results on hadronic structures are discussed in view of our physics understanding. Achievements and challenges are noted.
Periodic Geometry studies isometry invariants of periodic point sets that are also continuous under perturbations. The motivations come from periodic crystals whose structures are determined in a rigid form but any minimal cells can…
We use an upper bound on Jacobsthal's function to complete a proof of a known density result. Apart from the bound on Jacobsthal's function used here, the proof we are completing uses only elementary methods and Dirichlet's theorem on the…
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…
Recently, based on the method of collective variables the statistical field theory for multicomponent inhomogeneous systems was formulated [O. Patsahan, I. Mryglod, J.-M. Caillol, Journal of Physical Studies, 2007, 11, 133]. In this letter…
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems.…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
The response of an extended periodic system to a homogeneous field (of wave-vector $q=0$) cannot be obtained from a $q=0$ time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply.…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
We discuss technical results on learning function approximations using piecewise-linear basis functions, and analyze their stability and convergence using nonlinear contraction theory.
This paper considers the problem of specifying a simple approximating density function for a given data set (x_1,...,x_n). Simplicity is measured by the number of modes but several different definitions of approximation are introduced. The…
Functionals (i.e. functions of functions) are widely used in quantum field theory and solid-state physics. In this paper, functionals are given a rigorous mathematical framework and their main properties are described. The choice of the…
In this short note we argue that Thomas-Fermi Theory the simplest of all density functional theories, although failing to explain features such as binding or stability of negative ions, is surprisingly accurate in estimating sizes of atoms.…
A summary of the recent experimental, phenomenological and theoretical results presented in the Structure Functions working group at DIS2012 workshop.
With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…
This review article brings forth some recent results in the theory of the Riemann zeta-function $qzeta(s)$.
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…