Related papers: Real-time feedback from iterative electronic struc…
This paper presents and implements an iterative feedback design algorithm for stabilisation of discrete-time switched systems under arbitrary switching regimes. The algorithm seeks state feedback gains so that the closed-loop switching…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
Combinatorial optimization problems are one of the areas where near-term noisy quantum computers may have practical advantage against classical computers. Recently a novel feedback-based quantum optimization algorithm has been proposed by…
Gaussian process surrogates are a popular alternative to directly using computationally expensive simulation models. When the simulation output consists of many responses, dimension-reduction techniques are often employed to construct these…
As superconducting processors scale, understanding how physical layout shapes qubit interactions is essential for architectural reliability. Existing methods offer limited insight into how electromagnetic design choices translate into…
Simulation is a central tool for scalable robot learning, but its effectiveness depends on the quality of object assets. While modern 3D datasets provide rich geometric and kinematic representations, they typically lack the physical…
In recent years, there has been an increasing need for Nuclear Power Plants (NPPs) to improve flexibility in order to match the rapid growth of renewable energies. The Operator Assistance Predictive System (OAPS) developed by Framatome…
Semi-structured table question answering (QA) is a challenging task that requires (1) precise extraction of cell contents and positions and (2) accurate recovery of key implicit logical structures, hierarchical relationships, and semantic…
In this paper we present a new dataset and user simulator e-QRAQ (explainable Query, Reason, and Answer Question) which tests an Agent's ability to read an ambiguous text; ask questions until it can answer a challenge question; and explain…
The dominant paradigm for power system dynamic simulation is to build system-level simulations by combining physics-based models of individual components. The sheer size of the system along with the rapid integration of inverter-based…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
Computer aided formative assessment can be used to enhance a learning process, for instance by providing feedback. There are many design choices for delivering feedback, that lead to a feedback strategy. In an informative feedback strategy,…
Spatio-temporal signals arising from event-driven biological processes, such as surface electromyography (sEMG), exhibit asynchronous and highly structured activation patterns that are challenging to model using conventional discrete or…
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…
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…
Complex engineering models are typically computationally demanding and defined by a high-dimensional parameter space challenging the comprehensive exploration of parameter effects and design optimization. To overcome this curse of…
We propose an optimization algorithm to improve the design and performance of quantum communication networks. When physical architectures become too complex for analytical methods, numerical simulation becomes essential to study quantum…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…