Related papers: Targeted optimization in small-scale atomic struct…
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
Global Optimization with First-principles Energy Expressions (GOFEE) is an efficient method for identifying low energy structures in computationally expensive energy landscapes such as the ones described by density functional theory (DFT),…
In this work, we propose an adaptive spectral element algorithm for solving nonlinear optimal control problems. The method employs orthogonal collocation at the shifted Gegenbauer-Gauss points combined with very accurate and stable…
The representation of subgrid-scale orography is a challenge in the physical parameterization of orographic gravity-wave sources in weather forecasting. A significant hurdle is encoding as much physical information with as simple a…
In this work, we present an efficiently computational approach for designing material micro-structures by means of topology optimization. The central idea relies on using the isogeometric analysis integrated with the parameterized level set…
We present new atomic data (radiative transitions rates and collision strengths) from large scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in…
The energy transition entails a rapid uptake of renewable energy sources. Besides physical changes within the grid infrastructure, energy storage devices and their smart operation are key measures to master the resulting challenges like,…
Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…
Modern approaches to the search of Relative and Global minima of potential energy function of Biomacromolecular structures include techniques of combinatorial optimization like the study of Steiner Points and Steiner Trees. These methods…
Numerical analysis for the stochastic Stokes equations is still challenging even though it has been well done for the corresponding deterministic equations. In particular, the pre-existing error estimates of finite element methods for the…
Multiscale topology optimization (M-TO) entails generating an optimal global topology, and an optimal set of microstructures at a smaller scale, for a physics-constrained problem. With the advent of additive manufacturing, M-TO has gained…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
By effectively implementing the strategies for resource allocation, the capabilities, and reliability of non-terrestrial networks (NTN) can be enhanced. This leads to enhance spectrum utilization performance while minimizing the unmet…
Low-thrust trajectory design relies heavily on repeated evaluations of fuel consumption and transfer feasibility, which require expensive optimal control solutions. In this work, we show these quantities can be accurately approximated by…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
Optimal elemental configuration search in crystal is a crucial task to discovering industrially important materials such as lithium-ion battery cathodes. In this paper we present application of quantum approximate optimization algorithm,…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
The implementation of adaptive genetic algorithms (AGA) for optimization problems has proven to be superior than many other methods due to its nature of producing more robust and high quality solutions. Considering the complexity involved…
We study first-order optimization algorithms under the constraint that the descent direction is quantized using a pre-specified budget of $R$-bits per dimension, where $R \in (0 ,\infty)$. We propose computationally efficient optimization…