Related papers: Testing one-body density functionals on a solvable…
Purpose of Review: To effectively synthesise and analyse multi-robot behaviour, we require formal task-level models which accurately capture multi-robot execution. In this paper, we review modelling formalisms for multi-robot systems under…
The paper discusses fundamental problems in mathematical description of social systems based on physical concepts, with so-called statistical social systems being the main subject of consideration. Basic properties of human beings and human…
The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is enough to…
We construct a stationary density functional for the partition function from a chosen set of one (boson) line irreducible Feynman diagrams. The construction does not proceed by the inversion of a Legendre transform. It is formulated for…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
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…
Spatial point processes are used as models in many different fields ranging from ecology and forestry to cosmology and materials science. In recent years, model validation, and in particular goodness-of-fit testing of a proposed point…
In this paper we will turn our attention to the problem of obtaining phase-space probability density functions. We will show that it is possible to obtain functions which assume only positive values over all its domain of definition.
Here we present a Bayesian formalism for the goodness-of-fit that is the evidence for a fixed functional form over the evidence for all functions that are a general perturbation about this form. This is done under the assumption that the…
We study in this article the mathematical properties of a class of orbital-free kinetic energy functionals. We prove that these models are linearly stable but nonlinearly unstable, in the sense that the corresponding kinetic energy…
Density functional theory constitutes the workhorse of modern electronic structure calculations due to its favourable computational cost despite the fact that it usually fails to describe strongly correlated systems. A particularly…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
We study the properties of linear and non-linear determining functionals for dissipative dynamical systems generated by PDEs. The main attention is payed to the lower bounds for the number of such functionals. In contradiction to the common…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
It is the intention of this paper to rigorously clarify the role of the occupation numbers in the current practical applications of the density functional formalism. In these calculations one has to decide how to distribute a given, fixed…
The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.
Theoretical approaches to nonequilibrium many-body dynamics generally rest upon an adiabatic assumption, whereby the true dynamics is represented as a sequence of equilibrium states. Going beyond this simple approximation is a notoriously…
A systematic strategy for the calculation of density functionals (DFs) consists in coding informations about the density and the energy into polynomials of the degrees of freedom of wave functions. DFs and Kohn-Sham potentials (KSPs) are…