相关论文: Maximally-localized generalized Wannier functions …

We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…

We present a formal expression for Wannier functions of composite bands of 1-D Bloch electrons in terms of parallel-transported Bloch functions and their non-Abelian geometric phases. Spatial decay properties of these Wannier functions are…

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 review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…

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…

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.…

We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…

Maximally localized Wannier functions are localized orthogonal functions that can accurately represent given Bloch eigenstates of a periodic system at a low computational cost, thanks to the small size of each orbital. Tight-binding models…

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…

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…

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…

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…

We have calculated the maximally-localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized augmented plane-wave…

The maximally localized Wannier functions play a very important role in the study of chemical bonding, ballistic transport and strongly-correlated system, etc. A significant development in this branch was made in 1997 and conjectured that…

The construction of exponentially localized Wannier functions for a set of bands requires a choice of Bloch-like functions that span the space of the bands in question, and are smooth and periodic functions of k in the entire Brillouin…

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…

It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…

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…

We consider a periodic Schroedinger operator and the composite Wannier functions corresponding to a relevant family of its Bloch bands, separated by a gap from the rest of the spectrum. We study the associated localization functional…

Wannier function expansions are well suited for the description of photonic- crystal-based defect structures, but constructing maximally localized Wannier functions by optimizing the phase degree of freedom of the Bloch modes is crucial for…