Related papers: A Parallel Orbital-updating Based Optimization Met…
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more…
This paper reviews the standard algorithm for converting spacecraft state vectors to Keplerian orbital elements with a focus on its computer implementation. It analyzes the shortcomings of the scheme as described in the literature, and…
Quasi-onedimensional stereoregular polymers as for example polyacetylene are currently of considerable interest. There are basically two different approaches for doing electronic structure calculations: One method is essentially based on…
We present an improved Metropolis algorithm for arbitrary hard core systems in any dimensions. In the new updating scheme the conventional Metropolis step of a single particle is replaced by a collective step of a chain of particles. For…
We construct a space-time parallel method for solving parabolic partial differential equations by coupling the Parareal algorithm in time with overlapping domain decomposition in space. The goal is to obtain a discretization consisting of…
Simulation of the monodomain equation, crucial for modeling the heart's electrical activity, faces scalability limits when traditional numerical methods only parallelize in space. To optimize the use of large multi-processor computers by…
An automatic optimisation procedure is proposed for some operational parameters of a Parallel-Plate Avalanche Counter with Optical Readout, a detector designed for heavy-ion tracking and imaging. Exploiting differentiable programming and…
Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…
This research studies finite element (FE) model updating through sum of squares (SOS) optimization to minimize modal dynamic residuals. In the past few decades, many FE model updating algorithms have been studied to improve the similitude…
The goal of the present paper is to make a numerical analysis of parametric optimization of low thrust orbital maneuver. An orbital maneuver occurs when it is necessary to modify the orbit a space vehicle to change its function or to…
This paper addresses the critical problem of co-optimizing the optimal locations for orbital depots and the sequence of in-space servicing for a satellite constellation. While most traditional studies used network optimization for this…
Optimizations in a traditional compiler are applied sequentially, with each optimization destructively modifying the program to produce a transformed program that is then passed to the next optimization. We present a new approach for…
In this paper, an efficient parallel splitting method is proposed for the optimal control problem with parabolic equation constraints. The linear finite element is used to approximate the state variable and the control variable in spatial…
We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general-purpose optimization of molecular orbitals in various…
In this paper we consider parallelization for applications whose objective can be expressed as maximizing a non-monotone submodular function under a cardinality constraint. Our main result is an algorithm whose approximation is arbitrarily…
We present a new method for solving parametrized linear systems. Under certain assumptions on the parametrization, solutions to the linear systems for all parameters can be accurately approximated by linear combinations of solutions to…
Shape optimization is a challenging task in many engineering fields, since the numerical solutions of parametric system may be computationally expensive. This work presents a novel optimization procedure based on reduced order modeling,…
This paper presents an end-to-end framework for robust structure/control optimization of an industrial benchmark. When dealing with space structures, a reduction of the spacecraft mass is paramount to minimize the mission cost and maximize…
Variational quantum algorithms are a leading candidate for early applications on noisy intermediate-scale quantum computers. These algorithms depend on a classical optimization outer-loop that minimizes some function of a parameterized…