相关论文: Optimally localized Wannier functions for quasi on…

Let L be a Schroedinger operator with periodic magnetic and electric potentials, a Maxwell operator in a periodic medium, or an arbitrary self-adjoint elliptic linear partial differential operator in R^n with coefficients periodic with…

We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the…

The integral of the Wigner function of a quantum mechanical system over a region or its boundary in the classical phase plane, is called a quasiprobability integral. Unlike a true probability integral, its value may lie outside the interval…

We investigate the relation between the localization of generalized Wannier bases and the topological properties of two-dimensional gapped quantum systems of independent electrons in a disordered background, including magnetic fields, as in…

In this paper we present calculations on the electronic band structure of a two-dimensional lateral superlattice subject to a perpendicular magnetic field by employing a projection operator technique based on the ray-group of…

We give a constructive proof for the existence of an $N$-dimensional Bloch basis which is both smooth (real analytic) and periodic with respect to its $d$-dimensional quasi-momenta, when $1\leq d\leq 2$ and $N\geq 1$. The constructed Bloch…

We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…

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…

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…

The full spectrum and eigenfunctions of the quantum version of a nonlinear oscillator defined on an N-dimensional space with nonconstant curvature are rigorously found. Since the underlying curved space generates a position-dependent…

We define a set of operators that localise a radial image in radial space and radial frequency simultaneously. We find the eigenfunctions of this operator and thus define a non-separable orthogonal set of radial wavelet functions that may…

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…

We consider a one-dimensional model of localization based on the Witten Hamiltonian of supersymmetric quantum mechanics. The low energy spectral properties are reviewed and compared with those of other models with off-diagonal disorder.…

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…

The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…

We prove Cantor spectrum and almost-sure Anderson localization for quasiperiodic discrete Schr\"odinger operators $H = \varepsilon\Delta + V$ with potential $V$ sampled with Diophantine frequency $\alpha$ from an asymmetric, smooth,…

We generalize the approach to localization in one dimension introduced by Kunz-Souillard, and refined by Delyon-Kunz-Souillard and Simon, in the early 1980's in such a way that certain correlations are allowed. Several applications of this…

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.…

Let $L$ be a periodic self-adjoint linear elliptic operator in $\R^n$ with coefficients periodic with respect to a lattice $\G$, e.g. Schr\"{o}dinger operator $(i^{-1}\partial/\partial_x-A(x))^2+V(x)$ with periodic magnetic and electric…

A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…