Related papers: Communication: Curing basis set overcompleteness w…
Energy reconstruction in calorimeters operating in high luminosity particle colliders has become a remarkable challenge. In this scenario, pulses from a calorimeter front-end output overlap each other (pile-up effect), compromising the…
A general decentralized computational framework for set-valued state estimation and prediction for the class of systems that accept a hybrid state machine representation is considered in this article. The decentralized scheme consists of a…
A new efficient numerical algorithm for interacting fermion systems is proposed and examined in detail. The ground state is expressed approximately by a linear combination of numerically chosen basis states in a truncated Hilbert space. Two…
There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), in momentum-space (plane waves), or in both components of…
One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…
The most common method for calculating accurate numerical solutions for complicated linear differential equations - for example, finding eigenvalues and eigenfunctions of the Schrodinger equation for many-electron atoms - is the variational…
In this letter, a methodology is proposed to improve the scattering powers obtained from model-based decomposition using Polarimetric Synthetic Aperture Radar (PolSAR) data. The novelty of this approach lies in utilizing the intrinsic…
The CUR decomposition is a technique for low-rank approximation that selects small subsets of the columns and rows of a given matrix to use as bases for its column and rowspaces. It has recently attracted much interest, as it has several…
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost…
We extend the theory of low-rank matrix recovery and completion to the case when Poisson observations for a linear combination or a subset of the entries of a matrix are available, which arises in various applications with count data. We…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
A two-level overlapping Schwarz method is developed for second order elliptic problems with highly oscillatory and high contrast coefficients, for which it is known that the standard coarse problem fails to give a robust preconditioner. In…
We consider a class of parameter-dependent optimal control problems of elliptic PDEs with constraints of general type on the control variable. Applying the concept of variational discretization, [4], together with techniques from the…
The paper explores the numerical stability and the computational efficiency of a direct method for unfolding the resolution function from the measurements of the neutron induced reactions. A detailed resolution function formalism is laid…
We present a fast sparse matrix permutation algorithm tailored to linear systems arising from triangle meshes. Our approach produces nested-dissection-style permutations while significantly reducing permutation runtime overhead. Rather than…
This paper addresses the issue of building a part-based representation of a dataset of images. More precisely, we look for a non-negative, sparse decomposition of the images on a reduced set of atoms, in order to unveil a morphological and…
Representing a strongly interacting multi-particle wave function in a finite product basis leads to errors. Simple rescaling of the contact interaction can preserve the low-lying energy spectrum and long-wavelength structure of wave…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
In this article, we design fast algorithms for the computation of approximant bases in shifted Popov normal form. We first recall the algorithm known as PM-Basis, which will be our second fundamental engine after polynomial matrix…