Related papers: Construction of Maximally Localized Wannier Functi…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…
We propose a stochastic optimization method for the minimization of the sum of three convex functions, one of which has Lipschitz continuous gradient as well as restricted strong convexity. Our approach is most suitable in the setting where…
We have developed a physically-intuitive method to calculate the local lattice constant as a function of position in a high-resolution transmission electron microscopy image by performing a two-dimensional fast Fourier transform. We apply a…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
We propose a machine learning method to solve Schrodinger equations for a Hamiltonian that consists of an unperturbed Hamiltonian and a perturbation. We focus on the cases where the unperturbed Hamiltonian can be solved analytically or…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
We consider a class of optimization problems that involve determining the maximum value that a function in a particular class can attain subject to a collection of difference constraints. We show that a particular linear programming…
Maximization of submodular functions under various constraints is a fundamental problem that has been studied extensively. A powerful technique that has emerged and has been shown to be extremely effective for such problems is the…
In this paper, we present a method for denoising and reconstruction of low-dimensional manifold in high-dimensional space. We suggest a multidimensional extension of the Locally Optimal Projection algorithm which was introduced by Lipman et…
We typically construct optimal designs based on a single objective function. To better capture the breadth of an experiment's goals, we could instead construct a multiple objective optimal design based on multiple objective functions. While…
This paper presents a reduced projection method for the solution of quasiperiodic Schr\"{o}dinger eigenvalue problems for photonic moir\'e lattices. Using the properties of the Schr\"{o}dinger operator in higher-dimensional space via a…
Photonic bandgap engineering using aperiodic lattices (ALs) is systematically studied. Up to now ALs have tended to be defined by specific formulae (e.g. Fibonacci, Cantor), and theories have neglected other useful ALs along with the vast…
In a recent paper by the same authors, we provided a theoretical foundation for the component-by-component (CBC) construction of lattice algorithms for multivariate $L_2$ approximation in the worst case setting, for functions in a periodic…
Numerical simulations of waves in highly heterogeneous media have important applications, but direct computations are prohibitively expensive. In this paper, we develop a new generalized multiscale finite element method with the aim of…
In a tight-binding lattice model with $n$ orbitals (single-particle states) per site, Wannier functions are $n$-component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense…
The minimization of a nonconvex composite function can model a variety of imaging tasks. A popular class of algorithms for solving such problems are majorization-minimization techniques which iteratively approximate the composite nonconvex…
We suggest and implement a parallelization scheme based on an efficient multiband eigenvalue solver, called the locally optimal block preconditioned conjugate gradient LOBPCG method, and using an optimized three-dimensional (3D) fast…
We introduce a novel method for bounding high-order multi-dimensional polynomials in finite element approximations. The method involves precomputing optimal piecewise-linear bounding boxes for polynomial basis functions, which can then be…
To develop a low-complexity multicast beamforming method for millimeter wave communications, we first propose a channel gain estimation method in this article. We use the beam sweeping to find the best codeword and its two neighboring…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…