Related papers: Targeted optimization in small-scale atomic struct…
Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
Nonequilibrium statistical models of point vortex systems are constructed using an optimal closure method, and these models are employed to approximate the relaxation toward equilibrium of systems governed by the two-dimensional Euler…
We study a class of entangling gates for trapped atomic ions and demonstrate the use of numeric optimization techniques to create a wide range of fast, error-robust gate constructions. Our approach introduces a framework for numeric…
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…
A numerical optimization study of minimum-fuel Earth-based orbital transfers from low-Earth orbit (LEO) to either medium-Earth orbit (MEO), high-Earth orbit (HEO), or geostationary orbit (GEO), is performed. Various values of maximum…
Herein, the problem of simultaneous localization of two sources given a modest number of samples is examined. In particular, the strategy does not require knowledge of the target signatures of the sources a priori, nor does it exploit…
In this article, we consider quantum crystals with defects in the reduced Hartree-Fock framework. The nuclei are supposed to be classical particles arranged around a reference periodic configuration. The perturbation is assumed to be small…
The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral aluminium. These electronic quantities…
Motivated by emerging applications in machine learning, we consider an optimization problem in a general form where the gradient of the objective function is available through a biased stochastic oracle. We assume a bias-control parameter…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
We initiate a systematic study of utilizing predictions to improve over approximation guarantees of classic algorithms, without increasing the running time. We propose a systematic method for a wide class of optimization problems that ask…
This work presents a method for the ab initio calculation of isotope shift in atoms and ions with one valence electron above closed shells. As a zero approximation we use relativistic Hartree-Fock and then calculate correlation corrections.…
The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbitals optimization to produce…
Reduced-order modeling techniques, including balanced truncation and $\mathcal{H}_2$-optimal model reduction, exploit the structure of linear dynamical systems to produce models that accurately capture the dynamics. For nonlinear systems…
In this work, we investigate the fidelity of orbital optimization in variational Monte Carlo to improve diffusion Monte Carlo results on correlated magnetic systems, using CrSBr as a model system. We compare the performance of different…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
Monitoring the integrity of elastic structures using ultrasonic waves requires the efficient identification of material parameters from measured surface displacements. The displacement field is governed by Cauchy's equation of motion, i.e.,…
We introduce a lightweight structure optimization approach for problems in which there is uncertainty in the force locations. Such uncertainty may arise due to force contact locations that change during use or are simply unknown a priori.…
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…