Related papers: Locality properties and Wannier functions for inte…
For non-interacting electrons the one-particle density matrix and the related Wannier functions characterize a material as insulating or metallic. Introducing many-body Wannier functions, we show that this characterization can be carried…
The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
We present a non-standard Hubbard model applicable to arbitrary single-particle potential profiles and inter-particle interactions. Our approach involves a novel treatment of Wannier functions, free from the ambiguities of conventional…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
We reformulate time evolution of systems in mixed states in terms of the classical observables of correlators using the Weyl correspondence rule. The resulting equation of motion for the Wigner functional of the density matrix is found to…
We study inhomogeneous one-dimensional Hubbard systems using the density matrix renormalization group method. Different heterostructures are investigated whose configuration is modeled varying parameters like the on-site Coulomb potential…
The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…
The ground-state properties of the Hubbard model with attractive local pairing interactions are investigated in the framework of lattice density-functional theory. A remarkable correlation is revealed between the interaction-energy…
The insulating state of matter is characterized by the excitation spectrum, but also by qualitative features of the electronic ground state. The insulating ground wavefunction in fact: (i) sustains macroscopic polarization, and (ii) is…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
The spatial decay properties of Wannier functions and related quantities have been investigated using analytical and numerical methods. We find that the form of the decay is a power law times an exponential, with a particular power-law…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…
We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…
We study the behavior of several physical properties of the Haldane model as the system undergoes its transition from the normal-insulator to the Chern-insulator phase. We find that the density matrix has exponential decay in both…
Systems built out of N-body interactions, beyond 2-body interactions, are formulated on the plane, and investigated classically and quantum mechanically (in phase space). Their Wigner Functions--the density matrices in phase-space…