Related papers: Locality properties and Wannier functions for inte…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…
We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…
We have studied the extended Hubbard model in the atomic limit. The Hamiltonian analyzed consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…
In our previous article with Yukio Kametani, we investigated the geometric structure underlying a large scale interacting system on infinite graphs, via constructing a suitable cohomology theory called uniformly local cohomology, which…
By shifting the reference system for the local-density approximation (LDA) from the electron gas to other model systems one obtains a new class of density functionals, which by design account for the correlations present in the chosen…
A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
In contrast to the Hubbard model, the extended Hubbard model, which additionally accounts for non-local interactions, lacks systemic studies of thermodynamic properties especially across the metal-insulator transition. Using a variational…
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…
We study the influence of many-particle interactions on a metal-insulator transition. We consider the two-interacting-particle problem for onsite interacting particles on a one-dimensional quasiperiodic chain, the so-called Aubry-Andr\'{e}…
It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…
We consider a class of nonconvex energy functionals that lies in the framework of the peridynamics model of continuum mechanics. The energy densities are functions of a nonlocal strain that describes deformation based on pairwise…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
Uniqueness of effective interaction defined in an extension of the Kohn-Sham theory is proved, if the model with a non-degenerate ground state exists and to reproduce a correlation function as well as the single-particle density of an…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We provide a rigorous mathematical framework to establish the limit of a nonlocal model of cell-cell adhesion system to a local model. When the parameter of the nonlocality goes to 0, the system tends to a Cahn-Hilliard system with…
The extended Hubbard model in the zero-bandwidth limit is studied. The effective Hamiltonian consists of (i) on-site $U$ interaction and intersite (ii) density-density interaction $W$ and (iii) Ising-like magnetic exchange interaction $J$…
Systems of identical particles possessing non-local interactions are capable of exhibiting extra-classical properties beyond the characteristic quantum length scales. This letter derives the dynamics of such systems in the non-relativistic…
When canonical Hamiltonians of local quantum field theories are transformed using a renormalization group procedure for effective particles, the resulting interaction terms are non-local. The range of their non-locality depends on the…