Related papers: Approximating Maximally Localized Wannier Function…
We study localization properties of low-lying eigenfunctions $$(-\Delta +V) \phi = \lambda \phi \qquad \mbox{in}~\Omega$$ for rapidly varying potentials $V$ in bounded domains $\Omega \subset \mathbb{R}^d$. Filoche & Mayboroda introduced…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
We study pointwise convergence of the fractional Schr\"odinger means along sequences $t_n$ which converge to zero. Our main result is that bounds on the maximal function $\sup_{n} |e^{it_n(-\Delta)^{\alpha/2}} f| $ can be deduced from those…
Using Guth's polynomial partitioning method, we obtain $L^p$ estimates for the maximal function associated to the solution of Schr\"odinger equation in $\mathbb R^2$. The $L^p$ estimates can be used to recover the previous best known result…
We consider the optimization of pairwise objective functions, i.e., objective functions of the form $H(\mathbf{x}) = H(x_1,\ldots,x_N) = \sum_{1\leq i<j \leq N} H_{ij}(x_i,x_j)$ for $x_i$ in some continuous state spaces $\mathcal{X}_i$.…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…
We present a systematic study on a class of nonlocal integral functionals for functions defined on a bounded domain and the naturally induced function spaces. The function spaces are equipped with a seminorm depending on finite differences…
Motivated by the analysis of gapped periodic quantum systems in presence of a uniform magnetic field in dimension $d \le 3$, we study the possibility to construct spanning sets of exponentially localized (generalized) Wannier functions for…
This paper addresses a fundamental issue central to approximation methods for solving large Markov decision processes (MDPs): how to automatically learn the underlying representation for value function approximation? A novel theoretically…
We consider a methodology based in B-splines scaling functions to numerically invert Fourier or Laplace transforms of functions in the space $L^2(\mathbb{R})$. The original function is approximated by a finite combination of $j^{th}$ order…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
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…
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…
We consider the question of whether the high-energy eigenfunctions of certain Schr\"odinger operators on the $d$-dimensional hyperbolic space of constant curvature $-\kappa^2$ are flexible enough to approximate an arbitrary solution of the…
The complex scaling method, which consists in continuing spatial coordinates into the complex plane, is a well-established method that allows to compute resonant eigenfunctions of the time-independent Schroedinger operator. Whenever it is…
We demonstrate that it is possible to compute wave function normalization constants for a class of Schr\"odinger type equations by an algorithm which scales linearly (in the number of eigenfunction evaluations) with the desired precision P…
Using lattice approximations of Euclidean space, we develop a way to approximate stable processes that are represented by stochastic integrals over Euclidean space. Via a stable version of the Lindeberg-Feller Theorem we show that the…
The Luttinger-Ward functional (LWF) has been a starting point for conserving approximations in many-body physics for 50 years. The recent discoveries of its multivaluedness and the associated divergence of the two-particle irreducible…
An approximate method is proposed to solve position dependent mass Schr\"odinger equation. The procedure suggested here leads to the solution of the PDM Schr\"odinger equation without transforming the potential function to the mass space or…