Related papers: Systematically improvable optimized atomic basis s…
The optimal wavelet basis is used to develop quantitative, experimentally applicable criteria for self-organization. The choice of the optimal wavelet is based on the model of self-organization in the wavelet tree. The framework of the…
We propose a discretization of the optimality principle in dynamic programming based on radial basis functions and Shepard's moving least squares approximation method. We prove convergence of the approximate optimal value function to the…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Using data assimilation framework, to merge information from model and measurement, an optimal reconstruction of the neutronic activity field can be determined for a nuclear reactor core. In this paper, we focus on solving the inverse…
A novel method for performing model updating on finite element models is presented. The approach is particularly tailored to modal analyses of buildings, by which the lowest frequencies, obtained by using sensors and system identification…
In this paper we introduce an algorithm for determining the orbital elements and individual masses of visual binaries. The algorithm uses an optimal point, which minimizes a specific function describing the average length between the…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between…
Adaptive optics can be used to mitigate the effects of atmospheric turbulence on imaging systems, but the correction is only partial, and deconvolution is often required to improve the resolution. This results in entire optical/digital…
Many proposals have already been made for realizing programmable matter, ranging from shape-changing molecules, DNA tiles, and synthetic cells to reconfigurable modular robotics. Envisioning systems of nano-sensors devices, we are…
Strategies to model the inspiral, merger and ringdown gravitational waveform of coalescing binaries are restricted in parameter space by the coverage of available numerical-relativity simulations. When more numerical waveforms become…
We consider the numerical approximation of boundary conditions in radiative transfer problems by a perfectly matched layer approach. The main idea is to extend the computational domain by an absorbing layer and to use an appropriate…
This article is aimed at extending the framework of optimal control techniques to the situation where the control field values are restricted to a finite set. We propose a generalization of the standard GRAPE algorithm suited to this…
Designing unimodular waveforms with a desired beampattern, spectral occupancy and orthogonality level is of vital importance in the next generation Multiple-Input Multiple-Output (MIMO) radar systems. Motivated by this fact, in this paper,…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…
A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating…
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…
We present a basis-set-free approach to the variational quantum eigensolver using an adaptive representation of the spatial part of molecular wavefunctions. Our approach directly determines system-specific representations of qubit…