Related papers: Wannier Functions Dually Localized in Space and En…
It is well known that a particle in a periodic potential with an additional constant force performs Bloch oscillations. Modulating every second period of the potential, the original Bloch band splits into two subbands. The dynamics of…
Exponentially-localized Wannier functions are a basis of the Fermi projection of a Hamiltonian consisting of functions which decay exponentially fast in space. In two and three spatial dimensions, it is well understood for periodic…
Density functional calculations of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite…
We introduce and study spaces of multivariate functions of bounded variation generalizing the classical Jordan and Wiener spaces. Multivariate generalizations of the Jordan space were given by several prominent researchers but each of them…
Wigner functions are broadly used to probe non-classical effects in the macroscopic world. Here we develop an orbital-free functional framework to compute the 1-body Wigner quasi-probability for both fermionic and bosonic systems. Since the…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We introduce an operator valued Short-Time Fourier Transform for certain classes of operators with operator windows, and show that the transform acts in an analogous way to the Short-Time Fourier Transform for functions, in particular…
We provide a new variational definition for the spread of an orbital under periodic boundary conditions (PBCs) that is continuous with respect to the gauge, consistent in the thermodynamic limit, well-suited to diffuse orbitals, and…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Quasicrystals are long-range ordered, yet not periodic, and thereby present a fascinating challenge for condensed matter physics, as one cannot resort to the usual toolbox based on Bloch's theorem. Here, we present a numerical method for…
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…
Let $(\mathbb{X},d,\mu)$ be a doubling metric measure space, $L$ a non-negative self-adjoint operator on $L^2(\mathbb{X})$ satisfying the Davies-Gaffney estimate, and $X(\mathbb{X})$ a ball quasi-Banach function space on $\mathbb{X}$…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…
We provide a constructive proof of exponentially localized Wannier functions and related Bloch frames in 1- and 2-dimensional time-reversal symmetric (TRS) topological insulators. The construction is formulated in terms of periodic TRS…
We present first-principles calculations of optimally localized Wannier functions for Cu and use these for an ab-initio determination of Hubbard (Coulomb) matrix elements. We use a standard linearized muffin-tin orbital calculation in the…
Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here we carry out a controlled approach, using DMRG-computed natural orbital bands, to downfold the…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…