Related papers: Compressed Wannier modes found from an $L_1$ regul…
Maximally localized Wannier functions are the key tool for a variety of physical applications of Bloch states. Here we develop a simple and exact procedure to construct maximally localized Wannier functions for one dimensional periodic…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
This paper develops the so-called Weighted Energy-Dissipation (WED) variational approach for the analysis of gradient flows in metric spaces. This focuses on the minimization of the parameter-dependent global-in-time functional of…
The eigenfunctions of the Laplace Beltrami operator (Manifold Harmonics) define a function basis that can be used in spectral analysis on manifolds. In [21] the authors recast the problem as an orthogonality constrained optimization problem…
We consider the time-independent Wigner functions of phase-space quantum mechanics (a.k.a. deformation quantization) for a Morse potential. First, we find them by solving the $\ast$-eigenvalue equations, using a method that can be applied…
We present a powerful and easy-to-implement algorithm for solving constrained optimization problems that involve $L_1$/total-variation regularization terms, and both equality and inequality constraints. We discuss the relationship of our…
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…
Pulay terms arise in the Hellman-Feynman forces in electronic structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population…
We prove the applicability of the Weighted Energy-Dissipation (WED) variational principle [50] to nonlinear parabolic stochastic partial differential equations in abstract form. The WED principle consists in the minimization of a…
An electron moving on plane in a uniform magnetic field orthogonal to plane is known as the Landau problem. Wigner functions for the Landau problem when the plane is noncommutative are found employing solutions of the Schroedinger equation…
We discuss a method for constructing generalized Wannier functions that are maximally localized at the minima of a one-dimensional periodic potential with a double-well per unit cell. By following the approach of (Marzari M and Vanderbilt D…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection…
The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…
We present a new method for minimizing the sum of a differentiable convex function and an $\ell_1$-norm regularizer. The main features of the new method include: $(i)$ an evolving set of indices corresponding to variables that are predicted…
Wavelet systems on the generalized Vilenkin groups are considered. An algorithmic method for the construction of orthogonal wavelet bases is presented. These bases consist of compactly supported test functions (i.e. functions whose Fourier…
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 characterise modulation spaces by suitable Wiener estimates on the short-time Fourier transforms of the involved functions and distributions. We use the results to refine some formulae on periodic distributions with Lebesgue estimates on…
In many models in condensed matter physics and high-energy physics, one finds inhomogeneous phases at high density and low temperature. These phases are characterized by a spatially dependent condensate or order parameter. A proper…