Related papers: Construction of Maximally Localized Wannier Functi…
In this paper we present the first known deterministic algorithm for the construction of multiple rank-1 lattices for the approximation of periodic functions of many variables. The algorithm works by converting a potentially large…
We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…
A multiscale (micro-to-macro) analysis is proposed for the prediction of the finite strain behavior of composites with hyperelastic constituents and embedded localized damage. The composites are assumed to possess periodic microstructure…
We have developed a method to construct a symmetry-adapted Wannier tight-binding model based on the closest Wannier formalism and the symmetry-adapted multipole theory. Since the symmetry properties of the closest Wannier functions are…
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after…
In this paper we use a unidirectional decomposition capable of furnishing localized wave pulses, with luminal and superluminal peak velocities, in exact form and totally free of backward components, which have been a chronic problem for…
We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by J\'onsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys (also known…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
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…
Local Fourier analysis is a useful tool for predicting and analyzing the performance of many efficient algorithms for the solution of discretized PDEs, such as multigrid and domain decomposition methods. The crucial aspect of local Fourier…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…
We consider finite element methods of multiscale type to approximate solutions for two-dimensional symmetric elliptic partial differential equations with heterogeneous $L^\infty$ coefficients. The methods are of Galerkin type and follow the…
We propose a single time-scale stochastic subgradient method for constrained optimization of a composition of several nonsmooth and nonconvex functions. The functions are assumed to be locally Lipschitz and differentiable in a generalized…
Eigenfunctions of 1d disordered Hamiltonian with constant imaginary vector potential are investigated. Even within the domain of complex eigenvalues the wave functions are shown to be strongly localized. However, this localization is of a…
A method to separate a Slater determinant wave function with a two-center neck structure into spatially localized subsystems is proposed, and its potential applications are presented. An orthonormal set of spatially localized…
We introduce a method for the selective preparation and detection of quasiparticle wave packets, based on creation operators that generate dressed, localized excitations on top of interacting vacua of (quasi-)one-dimensional quantum lattice…
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 an effective extended Hubbard model to describe the low-energy electronic properties of the twisted bilayer graphene. By using the Bloch states in the effective continuum model and with the aid of the maximally localized…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; J\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an implementation thereof is described. Results are…