相关论文: Wannier functions using a discrete variable repres…

The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…

We construct numerical basis function sets on a lattice, whose spatial extension is scalable from single lattice sites to the continuum limit. They allow us to compute small and large bound states with comparable, moderate effort. Adopting…

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…

We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons are maximally-localized with respect to an average…

Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency. Projectability-disentangled Wannier…

We construct the effective lowest-band Bose-Hubbard model incorporating interaction-induced on-site correlations. The model is based on ladder operators for local correlated states, which deviate from the usual Wannier creation and…

In a tight-binding lattice model with $n$ orbitals (single-particle states) per site, Wannier functions are $n$-component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense…

We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…

Halide double perovskites are a chemically-diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density…

Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…

We report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a…

Recent development on fractional Chern insulators and proximate phases call for a real space representation of isolated Chern bands. Here we propose a new method for a general construction of optimally localized Wannier functions from such…

We develop a computational workflow for high-throughput Wannierization of density functional theory (DFT) based electronic band structure calculations. We apply this workflow to 1771 materials, and we create a database with the resulting…

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the…

We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…

Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…

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…

We discuss how to construct tight-binding models for ultra cold atoms in honeycomb potentials, by means of the maximally localized Wannier functions (MLWFs) for composite bands introduced by Marzari and Vanderbilt [1]. In particular, we…

We investigate the localization properties of independent electrons in a periodic background, possibly including a periodic magnetic field, as e.g. in Chern insulators and in Quantum Hall systems. Since, generically, the spectrum of the…

Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…