相关论文: Symmetry-adapted Wannier functions in the maximal …

The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…

A theory of superefficiency and adaptation is developed under flexible performance measures which give a multiresolution view of risk and bridge the gap between pointwise and global estimation. This theory provides a useful benchmark for…

Wannier functions have become a powerful tool in the electronic structure calculations of extended systems. The generalized Pipek-Mezey Wannier functions exhibit appealing characteristics (e.g., reaching an optimal localization and the…

Time-dependent Wannier functions were initially proposed as a means for calculating the polarization current in crystals driven by external fields. In this work, we present a simple gauge where Wannier states are defined based on the…

We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…

Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…

We present an implementaion of interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is…

We consider collocated wireless sensor networks, where each node has a Boolean measurement and the goal is to compute a given Boolean function of these measurements. We first consider the worst case setting and study optimal block…

We develop a method to estimate the power spectrum of a stochastic process on the sphere from data of limited geographical coverage. Our approach can be interpreted either as estimating the global power spectrum of a stationary process when…

This work extends Roberts et al. (1997) by considering limits of Random Walk Metropolis (RWM) applied to block IID target distributions, with corresponding block-independent proposals. The extension verifies the robustness of the optimal…

The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of…

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 establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…

We discuss how to construct tight-binding models for ultra cold atoms in honeycomb potentials, by means of the maximally localized Wannier functions (MLWFs) for composite bands introduced by Marzari and Vanderbilt [1]. In particular, we…

We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with…

In this work, we use Wannier functions to analyze topological phase transitions in one dimensional photonic crystals. We first review the construction of exponentially localized Wannier functions in one dimension, and show how to…

We prove a Wegner estimate for alloy type models merely assuming that the single site potential is lower bounded by a characteristic function of a thick set, that is a particular set of positive measure. The proof is based on two…

We present first-principles calculations of optimally localized Wannier functions for Cu and use these for an ab-initio determination of Hubbard (Coulomb) matrix elements. We use a standard linearized muffin-tin orbital calculation in the…

This paper proposes a novel localized Fourier extension method for approximating non-periodic functions via domain segmentation. By partitioning the computational domain into subregions with uniform discretization scales, the method…

The Wannier localization problem in quantum physics is mathematically analogous to finding a localized representation of a subspace corresponding to a nonlinear eigenvalue problem. While Wannier localization is well understood for…