相关论文: Partly Occupied Wannier Functions

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend a choice of unitary transform known as a gauge…

We provide a new variational definition for the spread of an orbital under periodic boundary conditions (PBCs) that is continuous with respect to the gauge, consistent in the thermodynamic limit, well-suited to diffuse orbitals, and…

We investigate the application of windowed Fourier frames (WFFs) to the numerical solution of partial differential equations, focussing on elliptic equations. The action of a partial differential operator (PDO) on a windowed plane wave is…

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging…

A rigorous microscopic theory for the description of quantum-transport phenomena in systems with open boundaries is proposed. We shall show that the application of the conventional Wigner-function formalism to this problem leads to…

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 models of quasi-1-d, planar atomic wires consisting of several, laterally coupled rows of atoms, with mutually non-interacting electrons. This electronic wire system is coupled to phonons, corresponding, e.g., to some substrate.…

The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…

To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…

We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…

We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…

The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…

We propose and study systems of coupled atomic wires in a perpendicular synthetic magnetic field as a platform to realize exotic phases of quantum matter. This includes (fractional) quantum Hall states in arrays of many wires inspired by…

While General Fractional Calculus has successfully expanded the scope of memory operators beyond power-laws, standard formulations remain predominantly restricted to the half-line via Riemann-Liouville or Caputo definitions. This constraint…

Koopmans spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achieved by augmenting standard density functionals with simple…

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…

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…

Modeling power electronic converters at frequencies close to or above half the switching frequency has been difficult due to the time-variant and discontinuous switching actions. This paper uses the properties of moving Fourier coefficients…

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…