Related papers: Energy Continuity in Degenerate Density Functional…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
The presence of bound states in a nanoscale electronic system attached to two biased, macroscopic electrodes is shown to give rise to persistent, non-decaying, localized current oscillations which can be much larger than the steady part of…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
We construct a density functional theory for two-dimension electron (hole) gases subjected to both strong magnetic fields and external potentials. In particular, we are focused on regimes near even-denominator filling factors, in which the…
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…
We present here novel insight into exchange-correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…
A Density Matrix Functional theory is constructed semi-empirically for the two-level Lipkin model. This theory, based on natural orbitals and occupation numbers, is shown to provide a good description for the ground state energy of the…
We discuss the occupation number correlations in an ultracold system of interacting fermionic atoms. For a system with a special energy-level distribution, viz. two multiply-degenerate levels, explicit expressions for the correlation…
Non-degenerate perturbation theory, which was used to calculate the scale dimension of operators on the gauge theory side of the correspondence, breaks down when effects of triple trace operators are included. We interpret this as an…
Evolution of occupation number is studied for a bosonic oscillator (with one and two degrees of freedom) linearly fully coupled to fermionic and bosonic heat baths. The lack of equilibrium in this oscillator is discussed in the light of the…
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional perturbation theory in a numerical atom-centered framework…
We develop an energy functional with shell-model occupations as the relevant degrees of freedom and compute nuclear masses across the nuclear chart. The functional is based on Hohenberg-Kohn theory with phenomenologically motivated terms. A…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the…
The half-filled attractive Hubbard model exhibits simultaneous charge density wave and superconducting order in its ground state. In this paper we explore the effect of disorder in the site energies on this degeneracy. We find that…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…