Related papers: Locality properties and Wannier functions for inte…
Common density-matrix functionals, the M\"uller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem and the transition from the weakly to the strongly…
In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…
When a quantum system is macroscopic and becomes entangled with a microscopic one, this entanglement is not immediately total, but gradual and local. A study of this locality is the starting point of the present work and shows unexpected…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…
Maximally localized Wannier functions are localized orthogonal functions that can accurately represent given Bloch eigenstates of a periodic system at a low computational cost, thanks to the small size of each orbital. Tight-binding models…
We present an approach for evaluating Wannier functions, offering an alternative perspective on their role in many-body systems. Unlike traditional methods, such as the maximally localized Wannier functions approach, which focuses on…
A discussion of discrete Wigner functions in phase space related to mutually unbiased bases is presented. This approach requires mathematical assumptions which limits it to systems with density matrices defined on complex Hilbert spaces of…
The effect of non-locality in the NN interaction with an off-energy shell character has been studied in the past in relation with the possibility that some models could be approximately phase-shifts equivalent. This work is extended to a…
We study decay rates of one-body reduced density matrices in insulators, described by a tight-binding model, where not only an external potential but also hoppings are spatially modulated. We determine analytically the power in the power…
Diagrammatic approach proposed many years ago for strong correlated Hubbard model is developed for analyzing of the thermodynamic potential properties. The new exact relation between such renormalized quantities as thermodynamic potential,…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
Density-dependent diffusion is a widespread phenomenon in nature. We have examined the density-dependent diffusion behavior of some biological processes such as tumor growth and invasion [23]. Here, we extend our previous work by developing…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model, by means of an approximation to the linear entropy. We show that this very simple density functional reproduces…
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…
Dynamics of two particles with short range repulsive or attractive interaction is studied numerically in the Harper model. It is shown that interaction leads to appearance of localized states and pure-point spectrum component in the case…
We find all factorized duality functions for a class of interacting particle systems. The functions we recover are self-duality functions for interacting particle systems such as zero-range processes, symmetric inclusion and exclusion…
We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…
The dynamics of interacting dark matter-dark energy models is characterized through an interaction rate function quantifying the energy flow between these dark sectors. In most of the interaction functions, the expansion rate Hubble…
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known…