Related papers: Construction of Maximally Localized Wannier Functi…
The paper discusses the construction of high dimensional spatial discretizations for arbitrary multivariate trigonometric polynomials, where the frequency support of the trigonometric polynomial is known. We suggest a construction based on…
In this paper, we propose and study random maxout features, which are constructed by first projecting the input data onto sets of randomly generated vectors with Gaussian elements, and then outputing the maximum projection value for each…
Optimization of thin-walled structures like an aircraft wing, aircraft fuselage or submarine hull often involves dividing the shell surface into numerous localized panels, each characterized by its own set of design variables. The process…
We consider a periodic Schroedinger operator and the composite Wannier functions corresponding to a relevant family of its Bloch bands, separated by a gap from the rest of the spectrum. We study the associated localization functional…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
We approximate $d$-variate periodic functions in weighted Korobov spaces with general weight parameters using $n$ function values at lattice points. We do not limit $n$ to be a prime number, as in currently available literature, but allow…
We build symmetry adapted maximally localized Wannier states, and construct the low energy tight binding model for the four narrow bands of the twisted bilayer graphene. We do so when the twist angle is commensurate, near the `magic' value,…
A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective…
Variational wave function ansatze are an invaluable tool to study the properties of strongly correlated systems. We propose such a wave function, based on the theory of auxiliary fields and combining aspects of auxiliary-field quantum Monte…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
We define a set of operators that localise a radial image in radial space and radial frequency simultaneously. We find the eigenfunctions of this operator and thus define a non-separable orthogonal set of radial wavelet functions that may…
The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and…
The construction of B-spline wavelet bases on nonequispaced knots is extended to wavelets that are piecewise segments from any combination of smooth functions. The extended wavelet family thus provides multiresolution basis functions with…
Within this paper we outline a method able to generate truly minimal basis sets which describe either a group of bands, a band, or even just the occupied part of a band accurately. These basis sets are the so-called NMTOs, Muffin Tin…
In this paper, a technique on constructing nonlinear resilient Boolean functions is described. By using several sets of disjoint spectra functions on a small number of variables, an almost optimal resilient function on a large even number…
In this work, we consider the approximate reconstruction of high-dimensional periodic functions based on sampling values. As sampling schemes, we utilize so-called reconstructing multiple rank-1 lattices, which combine several preferable…
We consider the problem of estimating a good maximizer of a black-box function given noisy examples. To solve such problems, we propose to fit a new type of function which we call a global optimization network (GON), defined as any…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
The phonon localized edge modes are systematically studied, and two conditions are proposed for the existence of the localized edge modes: (I) coupling between different directions ($x$, $y$ or $z$) in the interaction; (II) different…
We give a general strategy to construct superoscillating/growing functions using an orthogonal polynomial expansion of a bandlimited function. The degree of superoscillation/growth is controlled by an anomalous expectation value of a…