Related papers: Natural occupation numbers: When do they vanish?
We investigate the properties of natural orbitals and their occupation numbers of the ground state of two non-interacting anyons characterised by the fractional statistics parameter $\alpha$ and confined in a harmonic trap. We work in the…
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…
Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on the antisymmetrized geminal product provides these occupation numbers and the…
In singlet two-electron systems the natural occupation numbers of the one-particle reduced density matrix are given as squares of the natural amplitudes which are defined as the expansion coefficients of the two-electron wave function in a…
We report equations of motion for the occupation numbers of natural spin orbitals and show that adiabatic extensions of common functionals employed in ground-state reduced-density-matrix-functional theory have the shortcoming of leading…
The concept of active spaces simplifies the description of interacting quantum many-body systems by restricting to a neighbourhood of active orbitals around the Fermi level. The respective wavefunction ansatzes which involve all possible…
We prove functional limits theorems for the occupation time process of a system of particles moving independently in $R^d$ according to a symmetric $\alpha$-stable L\'evy process, and starting off from an inhomogeneous Poisson point measure…
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system…
Occupation numbers for non-relativistic interacting particles are discussed within a functional integral formulation. We concentrate on zero temperature, where the Bogoliubov theory breaks down for strong couplings as well as for low…
The emergent integrability of the many-body localized phase is naturally understood in terms of localized quasiparticles. As a result, the occupations of the one-particle density matrix in eigenstates show a Fermi-liquid-like discontinuity.…
I review arguments demonstrating how the concept of "particle" numbers arises in the form of equidistant energy eigenvalues of coupled harmonic oscillators representing free fields. Their quantum numbers (numbers of nodes of the wave…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…
We prove that if the two-body terms in the equation of motion for the one-body reduced density matrix are approximated by ground-state functionals, the eigenvalues of the one-body reduced density matrix (occupation numbers) remain constant…
In this paper we study rank two commuting ordinary differential operators with polynomial coefficients and the orbit space of the automorphisms group of the first Weyl algebra on such operators. We prove that for arbitrary fixed spectral…
Brueckner orbitals, and the density of the Brueckner reference-state, are shown to satify the same cusp condition -- involving the nuclear charges -- as natural- and Hartree--Fock-orbitals. Using the cusp condition, the density of a…
We investigate the classical Brownian motion of a particle in a two-dimensional noncommutative (NC) space. Using the standard NC algebra embodied by the sympletic Weyl-Moyal formalism we find that noncommutativity induces a non-vanishing…
For one-dimensional many-body systems interacting via the \textit{Coulomb force} and with \textit{arbitrary} external potential energy, we derive (\textit{i}) the \textit{node coalescence condition} for the wave function. This condition…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…