相关论文: Scheme for generalized maximally localized Wannier…

A new algorithm for one-dimensional minimization is described in detail and the results of some tests on practical cases are reported and illustrated. The method requires only punctual computation of the function, and is suitable to be…

Local Fourier analysis is a useful tool for predicting and analyzing the performance of many efficient algorithms for the solution of discretized PDEs, such as multigrid and domain decomposition methods. The crucial aspect of local Fourier…

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 propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…

We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in…

This paper extends earlier work on the definition of Wannier functions for Bloch electrons in a magnetic field. Extensions to irrational as well as rational magnetic fields are defined, and their properties investigated. The results are…

Construction of maximally localized Wannier functions (MLWFs) has been implemented within the linear combination of pseudo-atomic orbital (LCPAO) method. Detailed analysis using MLWFs is applied to three closely related materials, single…

We propose a method to construct localized single particle wave functions using imaginary time projection and thereby determine lattice Hamiltonian parameters. We apply the method to a specific disordered potential generated by an optical…

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…

A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…

We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…

We investigate the possibility of constructing exponentially localized composite Wannier bases, or equivalently smooth periodic Bloch frames, for 3-dimensional time-reversal symmetric topological insulators, both of bosonic and of fermionic…

We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…

Tight-binding models for ultracold atoms in optical lattices can be properly defined by using the concept of maximally localized Wannier functions for composite bands. The basic principles of this approach are reviewed here, along with…

The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; J\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an implementation thereof is described. Results are…

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…

The experimental realization of Fermi-Hubbard tweezer arrays opens a new stage for engineering fermionic matter, where programmable lattice geometries and Hubbard model parameters are combined with single-site imaging. In order to use these…

The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…

In the present Letter we use the Wannier function basis to construct lattice approximations of the nonlinear Schr\"{o}dinger equation with a periodic potential. We show that the nonlinear Schr\"{o}dinger equation with a periodic potential…