相关论文: Accurate calculation of Wannier centers, position …

Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…

We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…

A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…

We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…

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…

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 non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…

A high order wavelet integral collocation method (WICM) is developed for general nonlinear boundary value problems in physics. This method is established based on Coiflet approximation of multiple integrals of interval bounded functions…

Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…

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…

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 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…

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…

The Berry connection is a gauge-dependent quantity frequently used to describe the optical response of solids. Its evaluation requires a k-derivative with respect to the cell periodic-part of the Bloch-functions and is commonly calculated…

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…

Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave…

Computing electron-defect (e-d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e-d…

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…

Based on the weighted and shifted Gr\"{u}nwald difference (WSGD) operators [24], we further construct the compact finite difference discretizations for the fractional operators. Then the discretization schemes are used to approximate the…

Motivated by the problem of solving the Einstein equations, we discuss high order finite difference discretizations of first order in time, second order in space hyperbolic systems.Particular attention is paid to the case when first order…