相关论文: Automatic Generation of Maximally Localized Wannie…

Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…

We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input such as initial guesses for the Wannier functions, unlike…

Position scaling-eigenfunctions are generated by transforming compactly supported orthonormal scaling functions and utilized for faster alternatives to maximally localized Wannier functions (MLWFs). The position scaling-eigenfunctions are…

Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based…

Maximally localized Wannier functions (MLWFs) are conventionally constructed by iteratively minimizing a spread functional over a high-dimensional gauge landscape. In this work, we present a non-variational constructive algorithm that…

We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…

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 introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…

We show that an optimized projection functions method can automatically construct maximally localized Wannier functions even for bands with nontrivial topology. We demonstrate this method on a tight-binding model of a two-dimensional…

We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…

We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the…

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…

We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane wave method (FLAPW), suitable for bulk, film and one-dimensional geometries. The details of the implementation, as…

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.…

Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…

To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing…

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…

We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread…

A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.}…

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…