相关论文: Symmetry Conserving Maximally Projected Wannier Fu…

For fixed $c,$ Prolate Spheroidal Wave Functions (PSWFs), denoted by $\psi_{n, c},$ form an orthogonal basis with remarkable properties for the space of band-limited functions with bandwith $c$. They have been largely studied and used after…

We discuss a method for constructing generalized Wannier functions that are maximally localized at the minima of a one-dimensional periodic potential with a double-well per unit cell. By following the approach of (Marzari M and Vanderbilt D…

A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…

We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…

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…

The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and…

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…

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…

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…

Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…

We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…

We present a rapidly convergent scheme for computing globally optimal Wannier functions of isolated single bands for matrix models in two dimensions. The scheme proceeds first by constructing provably exponentially localized Wannier…

We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and…

A novel general formalism for the maximal symetrization and reduction of fields (MSRF) is proposed and applied to wavefunctions in solid state nanostructures. Its primary target is to provide an essential tool for the study and analysis of…

This paper develops high-order accurate, well-balanced (WB), and positivity-preserving (PP) finite volume schemes for shallow water equations on adaptive moving structured meshes. The mesh movement poses new challenges in maintaining the WB…

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…

The application of orthonormal basis functions such as Prolate Spheroidal Wave Functions (PSWF) for accurate source modeling in radio astronomy has been comprehensively studied. They are of great importance for high fidelity, high dynamic…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

As demonstrated by Slepian et. al. in a sequence of classical papers, prolate spheroidal wave functions (PSWFs) provide a natural and efficient tool for computing with bandlimited functions defined on an interval. As a result, PSWFs are…